(4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one

C18H32O7 — CID 101352344

IUPAC(4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
SMILESC=C[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC(=O)C(C)(C)[C@H]1OCOCCOC
InChIInChI=1S/C18H32O7/c1-7-12(2)13(19)10-14(22-6)15-16(18(3,4)17(20)25-15)24-11-23-9-8-21-5/h7,12-16,19H,1,8-11H2,2-6H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyMBWBFAZLVVEOLV-CWVYHPPDSA-N
MW360.45 g/mol
LogP1.53
Rot. Bonds12

About (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one

(4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one (PubChem CID 101352344) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
PubChem CID101352344
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name(4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
SMILESC=C[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC(=O)C(C)(C)[C@H]1OCOCCOC
InChIInChI=1S/C18H32O7/c1-7-12(2)13(19)10-14(22-6)15-16(18(3,4)17(20)25-15)24-11-23-9-8-21-5/h7,12-16,19H,1,8-11H2,2-6H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyMBWBFAZLVVEOLV-CWVYHPPDSA-N
XLogP1.53
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-hex-5-en-2-yl] 3-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate
CID 101504519
(3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one
CID 134971556
(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal
CID 138970580
(2S,3aR,5R,12R,16R,17S,17aS)a16aHydroxya2,17adimethoxya5,12adimethyla2H,3H,3aH,4H,5H,6H,11H,12H,14H,15H,16H,17H,17aHafuro[2,3af]oxacyclohexadecanea6,14adione
CID 165365484
methyl (2S,3R)-4-[(2R,4R,6S)-6-[(3S)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127722
methyl 2-[(2S,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]pent-4-enoate
CID 68339523
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520565
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520569
(4S,5R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520975
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 77665993
(E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docos-13-enoic acid
CID 140157591
(Z)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]octadec-9-enoic acid
CID 141816746

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
The IUPAC name of (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one (CID 101352344) is (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one.
What is the SMILES notation for (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
The canonical SMILES for (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one is C=C[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC(=O)C(C)(C)[C@H]1OCOCCOC.
What is the InChIKey of (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
The InChIKey is MBWBFAZLVVEOLV-CWVYHPPDSA-N. The full InChI is InChI=1S/C18H32O7/c1-7-12(2)13(19)10-14(22-6)15-16(18(3,4)17(20)25-15)24-11-23-9-8-21-5/h7,12-16,19H,1,8-11H2,2-6H3/t12-,13+,14+,15-,16+/m1/s1.
What are the key properties of (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
(4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one has a molecular weight of 360.45 g/mol, XLogP of 1.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one is sourced from PubChem (CID 101352344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).