(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C27H44O5 — CID 56613451

IUPAC(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](OC3CCCCO3)[C@H](C=CCCCCCCCOC3CCCCO3)[C@H]2C1
InChIInChI=1S/C27H44O5/c28-22-18-21-19-25(32-27-14-8-11-17-31-27)23(24(21)20-22)12-6-4-2-1-3-5-9-15-29-26-13-7-10-16-30-26/h6,12,21,23-27H,1-5,7-11,13-20H2/t21-,23+,24-,25+,26?,27?/m0/s1
InChIKeyWYFAOIGDTLZTNP-BNFADREQSA-N
MW448.64 g/mol
LogP5.95
Rot. Bonds12

About (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 56613451) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID56613451
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](OC3CCCCO3)[C@H](C=CCCCCCCCOC3CCCCO3)[C@H]2C1
InChIInChI=1S/C27H44O5/c28-22-18-21-19-25(32-27-14-8-11-17-31-27)23(24(21)20-22)12-6-4-2-1-3-5-9-15-29-26-13-7-10-16-30-26/h6,12,21,23-27H,1-5,7-11,13-20H2/t21-,23+,24-,25+,26?,27?/m0/s1
InChIKeyWYFAOIGDTLZTNP-BNFADREQSA-N
XLogP5.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Related Compounds

(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 10765292
(1S, 5S, 6R,7R)-3-(4-methoxycarbonylbutyl)-6-[4(RS)-fluoro-3-oxooctyl]-7-tetrahydropyranyloxy-bicyclo[3.3.0]oct-2-ene
CID 18648699
(3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56984415
methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 57263057
5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 57303679
(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70557190
(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586882
(1S,2R,3R,5S)-7(E)-(4-methoxycarbonylbutylidene)-2-[4(RS)-fluoro-3-oxooctyl]-3-tetrahydropyranyloxy-bicyclo[3.3.0]octane
CID 86745710
(1S,2R,3R,5S)-7(E)-(4-carboxybutylidene)-2-[4(RS)-fluoro-3-oxooctyl]-3-tetrahydropyranyloxybicyclo[3.3.0]octane
CID 86745712
(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
CID 134922444
(3aS,4R,5R,6aR)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 13066900
(3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 13245608

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 56613451) is (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@H]2C[C@@H](OC3CCCCO3)[C@H](C=CCCCCCCCOC3CCCCO3)[C@H]2C1.
What is the InChIKey of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is WYFAOIGDTLZTNP-BNFADREQSA-N. The full InChI is InChI=1S/C27H44O5/c28-22-18-21-19-25(32-27-14-8-11-17-31-27)23(24(21)20-22)12-6-4-2-1-3-5-9-15-29-26-13-7-10-16-30-26/h6,12,21,23-27H,1-5,7-11,13-20H2/t21-,23+,24-,25+,26?,27?/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 448.64 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 56613451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).