[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C18H30O6 — CID 134842946

IUPAC[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC=C[C@H](CC[C@H](C)OC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1C)OCOC
InChIInChI=1S/C18H30O6/c1-7-15(21-12-20-6)9-8-13(2)22-17(19)11-10-16-14(3)23-18(4,5)24-16/h7,10-11,13-16H,1,8-9,12H2,2-6H3/b11-10+/t13-,14-,15+,16-/m0/s1
InChIKeyVKEZJJFRJHFWPD-LCKQXSNRSA-N
MW342.43 g/mol
LogP2.97
Rot. Bonds10

About [(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate

[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 134842946) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID134842946
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC=C[C@H](CC[C@H](C)OC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1C)OCOC
InChIInChI=1S/C18H30O6/c1-7-15(21-12-20-6)9-8-13(2)22-17(19)11-10-16-14(3)23-18(4,5)24-16/h7,10-11,13-16H,1,8-9,12H2,2-6H3/b11-10+/t13-,14-,15+,16-/m0/s1
InChIKeyVKEZJJFRJHFWPD-LCKQXSNRSA-N
XLogP2.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Hyptolide
CID 11485463
Pectinolide A
CID 10041041
Anamarine
CID 5477554
Spicigeroide
CID 10251859
[(2S,3S)-6-oxo-2-[(Z,3S,4S,6R)-3,4,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 163059530
(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
[(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 11430236

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of [(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 134842946) is [(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for [(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for [(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate is C=C[C@H](CC[C@H](C)OC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1C)OCOC.
What is the InChIKey of [(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is VKEZJJFRJHFWPD-LCKQXSNRSA-N. The full InChI is InChI=1S/C18H30O6/c1-7-15(21-12-20-6)9-8-13(2)22-17(19)11-10-16-14(3)23-18(4,5)24-16/h7,10-11,13-16H,1,8-9,12H2,2-6H3/b11-10+/t13-,14-,15+,16-/m0/s1.
What are the key properties of [(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 342.43 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 134842946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).