(6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one

C20H32O4 — CID 10449687

IUPAC(6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one
SMILESCCCCC/C=C\C[C@H](O)[C@H](O)/C=C/[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-17(21)18(22)13-12-15-14-16(15)19-10-8-11-20(23)24-19/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3/b7-6-,13-12+/t15-,16-,17-,18+,19+/m0/s1
InChIKeyGUCRVQJMZMFWEY-VBBTXEEJSA-N
MW336.47 g/mol
LogP3.52
Rot. Bonds10

About (6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one

(6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one (PubChem CID 10449687) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one
PubChem CID10449687
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one
SMILESCCCCC/C=C\C[C@H](O)[C@H](O)/C=C/[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-17(21)18(22)13-12-15-14-16(15)19-10-8-11-20(23)24-19/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3/b7-6-,13-12+/t15-,16-,17-,18+,19+/m0/s1
InChIKeyGUCRVQJMZMFWEY-VBBTXEEJSA-N
XLogP3.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one?
The IUPAC name of (6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one (CID 10449687) is (6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one.
What is the SMILES notation for (6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one?
The canonical SMILES for (6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one is CCCCC/C=C\C[C@H](O)[C@H](O)/C=C/[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1.
What is the InChIKey of (6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one?
The InChIKey is GUCRVQJMZMFWEY-VBBTXEEJSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-17(21)18(22)13-12-15-14-16(15)19-10-8-11-20(23)24-19/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3/b7-6-,13-12+/t15-,16-,17-,18+,19+/m0/s1.
What are the key properties of (6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one?
(6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one has a molecular weight of 336.47 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1S,2R)-2-[(1E,3R,4S,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxan-2-one is sourced from PubChem (CID 10449687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).