(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

C26H42O5 — CID 10765292

IUPAC(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
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C26H42O5/c1-2-3-4-9-21(30-25-10-5-7-14-28-25)12-13-22-23-18-20(27)16-19(23)17-24(22)31-26-11-6-8-15-29-26/h12-13,19,21-26H,2-11,14-18H2,1H3/b13-12+/t19-,21-,22+,23-,24+,25?,26?/m0/s1
InChIKeyIWQASCYFDASMBZ-QMBUGIFJSA-N
MW434.62 g/mol
LogP5.56
Rot. Bonds10

About (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

(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 (PubChem CID 10765292) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10765292
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name(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
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C26H42O5/c1-2-3-4-9-21(30-25-10-5-7-14-28-25)12-13-22-23-18-20(27)16-19(23)17-24(22)31-26-11-6-8-15-29-26/h12-13,19,21-26H,2-11,14-18H2,1H3/b13-12+/t19-,21-,22+,23-,24+,25?,26?/m0/s1
InChIKeyIWQASCYFDASMBZ-QMBUGIFJSA-N
XLogP5.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.56
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (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?
The InChIKey is IWQASCYFDASMBZ-QMBUGIFJSA-N. The full InChI is InChI=1S/C26H42O5/c1-2-3-4-9-21(30-25-10-5-7-14-28-25)12-13-22-23-18-20(27)16-19(23)17-24(22)31-26-11-6-8-15-29-26/h12-13,19,21-26H,2-11,14-18H2,1H3/b13-12+/t19-,21-,22+,23-,24+,25?,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.62 g/mol, XLogP of 5.56, 10 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-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 10765292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).