ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid

C35H70O8P2 — CID 160854175

IUPACethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
SMILESC.CC.CC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\C[C@@H](C)CPOC.COPC[C@H](C)C/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC(=O)O
InChIInChI=1S/C16H29O5P.C16H31O3P.C2H6.CH4/c1-11(10-22-19-5)7-6-8-12(2)15-13(9-14(17)18)20-16(3,4)21-15;1-7-14-15(19-16(4,5)18-14)13(3)10-8-9-12(2)11-20-17-6;1-2;/h6,8,11-13,15,22H,7,9-10H2,1-5H3,(H,17,18);8,10,12-15,20H,7,9,11H2,1-6H3;1-2H3;1H4/b8-6-;10-8-;;/t11-,12?,13+,15-;12-,13?,14+,15-;;/m11../s1
InChIKeySJQOWKZNCVNQMS-IMAIFMECSA-N
MW680.88 g/mol
LogP9.48
Rot. Bonds17

About ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid

ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 160854175) has the molecular formula C35H70O8P2 and a molecular weight of 680.88 g/mol. Its IUPAC name is ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Nameethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID160854175
Molecular FormulaC35H70O8P2
Molecular Weight680.88 g/mol
Exact Mass680.45
IUPAC Nameethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
SMILESC.CC.CC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\C[C@@H](C)CPOC.COPC[C@H](C)C/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC(=O)O
InChIInChI=1S/C16H29O5P.C16H31O3P.C2H6.CH4/c1-11(10-22-19-5)7-6-8-12(2)15-13(9-14(17)18)20-16(3,4)21-15;1-7-14-15(19-16(4,5)18-14)13(3)10-8-9-12(2)11-20-17-6;1-2;/h6,8,11-13,15,22H,7,9-10H2,1-5H3,(H,17,18);8,10,12-15,20H,7,9,11H2,1-6H3;1-2H3;1H4/b8-6-;10-8-;;/t11-,12?,13+,15-;12-,13?,14+,15-;;/m11../s1
InChIKeySJQOWKZNCVNQMS-IMAIFMECSA-N
XLogP9.48
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 59466844
2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 158047175
[(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 158047174
2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid
CID 91393490
(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10583365
2-[(4S,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 24814903
trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate
CID 89023994
ethane;2-(5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-N-methylethanamine
CID 143992001
methyl 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 71507461
but-1-ene;[(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]azanide;pentakis(yttrium)
CID 161369267
(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 59482105
trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxy-3-methylbenzoate
CID 89023995

Frequently Asked Questions

What is the IUPAC name of ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid (CID 160854175) is ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid is C.CC.CC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\C[C@@H](C)CPOC.COPC[C@H](C)C/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC(=O)O.
What is the InChIKey of ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is SJQOWKZNCVNQMS-IMAIFMECSA-N. The full InChI is InChI=1S/C16H29O5P.C16H31O3P.C2H6.CH4/c1-11(10-22-19-5)7-6-8-12(2)15-13(9-14(17)18)20-16(3,4)21-15;1-7-14-15(19-16(4,5)18-14)13(3)10-8-9-12(2)11-20-17-6;1-2;/h6,8,11-13,15,22H,7,9-10H2,1-5H3,(H,17,18);8,10,12-15,20H,7,9,11H2,1-6H3;1-2H3;1H4/b8-6-;10-8-;;/t11-,12?,13+,15-;12-,13?,14+,15-;;/m11../s1.
What are the key properties of ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 680.88 g/mol, XLogP of 9.48, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(Z,2R)-6-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-4-enyl]-methoxyphosphane;methane;2-[(4S,5R)-5-[(Z,6R)-7-methoxyphosphanyl-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 160854175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).