(1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C22H38O3 — CID 10641627

IUPAC(1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC=CC(/C=C/C(C)(C)OCOC)[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C22H38O3/c1-7-17(12-14-21(3,4)25-15-24-6)16(2)18-10-11-19-20(23)9-8-13-22(18,19)5/h7,12,14,16-20,23H,1,8-11,13,15H2,2-6H3/b14-12+/t16-,17?,18-,19+,20+,22-/m1/s1
InChIKeyLZBODIXOECVHRI-FOVLVUEJSA-N
MW350.54 g/mol
LogP4.96
Rot. Bonds8

About (1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 10641627) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID10641627
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC=CC(/C=C/C(C)(C)OCOC)[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C22H38O3/c1-7-17(12-14-21(3,4)25-15-24-6)16(2)18-10-11-19-20(23)9-8-13-22(18,19)5/h7,12,14,16-20,23H,1,8-11,13,15H2,2-6H3/b14-12+/t16-,17?,18-,19+,20+,22-/m1/s1
InChIKeyLZBODIXOECVHRI-FOVLVUEJSA-N
XLogP4.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 10641627) is (1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C=CC(/C=C/C(C)(C)OCOC)[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is LZBODIXOECVHRI-FOVLVUEJSA-N. The full InChI is InChI=1S/C22H38O3/c1-7-17(12-14-21(3,4)25-15-24-6)16(2)18-10-11-19-20(23)9-8-13-22(18,19)5/h7,12,14,16-20,23H,1,8-11,13,15H2,2-6H3/b14-12+/t16-,17?,18-,19+,20+,22-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 350.54 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-1-[(E,2R,3R)-3-ethenyl-6-(methoxymethoxy)-6-methylhept-4-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 10641627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).