(2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one

C21H30O4 — CID 101236207

IUPAC(2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one
SMILESCC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H]1[C@H]1CC=CCC(=O)O1
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-7-10-16(22)13-14-19(23)17-15-18(17)20-11-8-9-12-21(24)25-20/h3-4,6-9,13-14,16-20,22-23H,2,5,10-12,15H2,1H3/b4-3-,7-6-,14-13+/t16-,17+,18+,19+,20+/m0/s1
InChIKeyVGWYTSHGJVDTMZ-VLMVPVBFSA-N
MW346.47 g/mol
LogP3.46
Rot. Bonds9

About (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one

(2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one (PubChem CID 101236207) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one.

Molecular Properties

Compound Name(2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one
PubChem CID101236207
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one
SMILESCC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H]1[C@H]1CC=CCC(=O)O1
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-7-10-16(22)13-14-19(23)17-15-18(17)20-11-8-9-12-21(24)25-20/h3-4,6-9,13-14,16-20,22-23H,2,5,10-12,15H2,1H3/b4-3-,7-6-,14-13+/t16-,17+,18+,19+,20+/m0/s1
InChIKeyVGWYTSHGJVDTMZ-VLMVPVBFSA-N
XLogP3.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one?
The IUPAC name of (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one (CID 101236207) is (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one.
What is the SMILES notation for (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one?
The canonical SMILES for (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one is CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H]1[C@H]1CC=CCC(=O)O1.
What is the InChIKey of (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one?
The InChIKey is VGWYTSHGJVDTMZ-VLMVPVBFSA-N. The full InChI is InChI=1S/C21H30O4/c1-2-3-4-5-6-7-10-16(22)13-14-19(23)17-15-18(17)20-11-8-9-12-21(24)25-20/h3-4,6-9,13-14,16-20,22-23H,2,5,10-12,15H2,1H3/b4-3-,7-6-,14-13+/t16-,17+,18+,19+,20+/m0/s1.
What are the key properties of (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one?
(2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one has a molecular weight of 346.47 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one is sourced from PubChem (CID 101236207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).