[(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

C27H42O5 — CID 5352107

IUPAC[(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CCC[C@H]2[C@@](CC/C(C)=C/C[C@H]3OC(=O)CC3CO)(COC(C)=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C27H42O5/c1-18(9-10-23-22(16-28)15-25(30)32-23)11-14-27(17-31-21(4)29)20(3)12-13-26(5)19(2)7-6-8-24(26)27/h9,20,22-24,28H,2,6-8,10-17H2,1,3-5H3/b18-9+/t20-,22?,23+,24+,26+,27-/m0/s1
InChIKeyLXMKQCAAVQEDRO-GQAGCTKMSA-N
MW446.63 g/mol
LogP5.37
Rot. Bonds8

About [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

[(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 5352107) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID5352107
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name[(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CCC[C@H]2[C@@](CC/C(C)=C/C[C@H]3OC(=O)CC3CO)(COC(C)=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C27H42O5/c1-18(9-10-23-22(16-28)15-25(30)32-23)11-14-27(17-31-21(4)29)20(3)12-13-26(5)19(2)7-6-8-24(26)27/h9,20,22-24,28H,2,6-8,10-17H2,1,3-5H3/b18-9+/t20-,22?,23+,24+,26+,27-/m0/s1
InChIKeyLXMKQCAAVQEDRO-GQAGCTKMSA-N
XLogP5.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (CID 5352107) is [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is C=C1CCC[C@H]2[C@@](CC/C(C)=C/C[C@H]3OC(=O)CC3CO)(COC(C)=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is LXMKQCAAVQEDRO-GQAGCTKMSA-N. The full InChI is InChI=1S/C27H42O5/c1-18(9-10-23-22(16-28)15-25(30)32-23)11-14-27(17-31-21(4)29)20(3)12-13-26(5)19(2)7-6-8-24(26)27/h9,20,22-24,28H,2,6-8,10-17H2,1,3-5H3/b18-9+/t20-,22?,23+,24+,26+,27-/m0/s1.
What are the key properties of [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
[(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 446.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aS,8aR)-1-[(E)-5-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylpent-3-enyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 5352107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).