2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate

C30H48O6 — CID 54182530

IUPAC2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
SMILESCCCCCC(C=C[C@H]1[C@H]2CC(CCOC(C)=O)=C[C@@H]2C[C@@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C30H48O6/c1-3-4-5-10-25(35-29-11-6-8-16-33-29)13-14-26-27-20-23(15-18-32-22(2)31)19-24(27)21-28(26)36-30-12-7-9-17-34-30/h13-14,19,24-30H,3-12,15-18,20-21H2,1-2H3/t24-,25?,26+,27+,28+,29?,30?/m1/s1
InChIKeyPCVCDIBVEFCXQL-BWSAUENBSA-N
MW504.71 g/mol
LogP6.48
Rot. Bonds13

About 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate

2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate (PubChem CID 54182530) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
PubChem CID54182530
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
SMILESCCCCCC(C=C[C@H]1[C@H]2CC(CCOC(C)=O)=C[C@@H]2C[C@@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C30H48O6/c1-3-4-5-10-25(35-29-11-6-8-16-33-29)13-14-26-27-20-23(15-18-32-22(2)31)19-24(27)21-28(26)36-30-12-7-9-17-34-30/h13-14,19,24-30H,3-12,15-18,20-21H2,1-2H3/t24-,25?,26+,27+,28+,29?,30?/m1/s1
InChIKeyPCVCDIBVEFCXQL-BWSAUENBSA-N
XLogP6.48
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate with MolForge

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Related Compounds

methyl 5-[(3aR,5R,6S,6aS)-5-(oxan-2-yloxy)-6-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 54497343
(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 10322132
(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
CID 56634740
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]-2-oxohept-5-enyl] acetate
CID 15518070
[(1R,2R,2'S,3aR,6aS)-2-(oxan-2-yloxy)-1-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]spiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,3'-oxirane]-2'-yl]methanol
CID 11754832
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate
CID 57081316
[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate
CID 70570234
(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70179407
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylcarbamate
CID 57146715
(1R,3R,4R)-2-methylidene-4-(oxan-2-yloxy)-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
CID 57290182

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
The IUPAC name of 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate (CID 54182530) is 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate.
What is the SMILES notation for 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
The canonical SMILES for 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate is CCCCCC(C=C[C@H]1[C@H]2CC(CCOC(C)=O)=C[C@@H]2C[C@@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
The InChIKey is PCVCDIBVEFCXQL-BWSAUENBSA-N. The full InChI is InChI=1S/C30H48O6/c1-3-4-5-10-25(35-29-11-6-8-16-33-29)13-14-26-27-20-23(15-18-32-22(2)31)19-24(27)21-28(26)36-30-12-7-9-17-34-30/h13-14,19,24-30H,3-12,15-18,20-21H2,1-2H3/t24-,25?,26+,27+,28+,29?,30?/m1/s1.
What are the key properties of 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate has a molecular weight of 504.71 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate is sourced from PubChem (CID 54182530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).