[(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

C28H46O6 — CID 11754832

IUPAC[(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
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC1CCCCO1)O[C@H]3CO)OC1CCCCO1
InChIInChI=1S/C28H46O6/c1-2-3-4-9-21(32-26-10-5-7-14-30-26)12-13-22-23-18-28(25(19-29)34-28)17-20(23)16-24(22)33-27-11-6-8-15-31-27/h12-13,20-27,29H,2-11,14-19H2,1H3/b13-12+/t20-,21+,22-,23+,24-,25+,26?,27?,28?/m1/s1
InChIKeyARSKPNIHMVORFE-MGMRBKRDSA-N
MW478.67 g/mol
LogP5.12
Rot. Bonds11

About [(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

[(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 (PubChem CID 11754832) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11754832
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name[(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
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC1CCCCO1)O[C@H]3CO)OC1CCCCO1
InChIInChI=1S/C28H46O6/c1-2-3-4-9-21(32-26-10-5-7-14-30-26)12-13-22-23-18-28(25(19-29)34-28)17-20(23)16-24(22)33-27-11-6-8-15-31-27/h12-13,20-27,29H,2-11,14-19H2,1H3/b13-12+/t20-,21+,22-,23+,24-,25+,26?,27?,28?/m1/s1
InChIKeyARSKPNIHMVORFE-MGMRBKRDSA-N
XLogP5.12
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol
CID 15518075
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol
CID 57099136
(1R,3R,4R)-2-methylidene-4-(oxan-2-yloxy)-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
CID 57290182
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
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
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal
CID 15518062
methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 86738984
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC1CCCCO1)O[C@H]3CO)OC1CCCCO1.
What is the InChIKey of [(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?
The InChIKey is ARSKPNIHMVORFE-MGMRBKRDSA-N. The full InChI is InChI=1S/C28H46O6/c1-2-3-4-9-21(32-26-10-5-7-14-30-26)12-13-22-23-18-28(25(19-29)34-28)17-20(23)16-24(22)33-27-11-6-8-15-31-27/h12-13,20-27,29H,2-11,14-19H2,1H3/b13-12+/t20-,21+,22-,23+,24-,25+,26?,27?,28?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 478.67 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11754832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).