(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one

C16H26O6 — CID 10567248

IUPAC(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
SMILESC=C[C@@]1(C)COC(=O)[C@@]1(OCOC)C(=O)C[C@@H](O)[C@@H](C)CC
InChIInChI=1S/C16H26O6/c1-6-11(3)12(17)8-13(18)16(22-10-20-5)14(19)21-9-15(16,4)7-2/h7,11-12,17H,2,6,8-10H2,1,3-5H3/t11-,12+,15-,16-/m0/s1
InChIKeySCIBXCPDQRMSIW-VZAMPYOESA-N
MW314.38 g/mol
LogP1.46
Rot. Bonds9

About (3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one

(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one (PubChem CID 10567248) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
PubChem CID10567248
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
SMILESC=C[C@@]1(C)COC(=O)[C@@]1(OCOC)C(=O)C[C@@H](O)[C@@H](C)CC
InChIInChI=1S/C16H26O6/c1-6-11(3)12(17)8-13(18)16(22-10-20-5)14(19)21-9-15(16,4)7-2/h7,11-12,17H,2,6,8-10H2,1,3-5H3/t11-,12+,15-,16-/m0/s1
InChIKeySCIBXCPDQRMSIW-VZAMPYOESA-N
XLogP1.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid
CID 141342038
(3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 10333323
(3R,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10615169
methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate
CID 10638995
3-[2-(2-Butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one
CID 10891859
(3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one
CID 10935871
(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10969984
(3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one
CID 11046128
(2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
CID 11057729
(3S,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one
CID 11077834
(3R,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one
CID 11121424
methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 11269192

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one?
The IUPAC name of (3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one (CID 10567248) is (3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one.
What is the SMILES notation for (3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one?
The canonical SMILES for (3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one is C=C[C@@]1(C)COC(=O)[C@@]1(OCOC)C(=O)C[C@@H](O)[C@@H](C)CC.
What is the InChIKey of (3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one?
The InChIKey is SCIBXCPDQRMSIW-VZAMPYOESA-N. The full InChI is InChI=1S/C16H26O6/c1-6-11(3)12(17)8-13(18)16(22-10-20-5)14(19)21-9-15(16,4)7-2/h7,11-12,17H,2,6,8-10H2,1,3-5H3/t11-,12+,15-,16-/m0/s1.
What are the key properties of (3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one?
(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one has a molecular weight of 314.38 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one is sourced from PubChem (CID 10567248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).