(1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C25H42O4 — CID 67929598

IUPAC(1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC[C@]12CC[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]1C(CC(C)C)C21OCCO1
InChIInChI=1S/C25H42O4/c1-4-24-13-12-22(27)19(10-11-21(26)18-8-6-5-7-9-18)23(24)20(16-17(2)3)25(24)28-14-15-29-25/h10-11,17-23,26-27H,4-9,12-16H2,1-3H3/b11-10+/t19-,20?,21+,22+,23-,24-/m0/s1
InChIKeyTZXIFRWVJVQMDA-GGHZBXKOSA-N
MW406.61 g/mol
LogP4.69
Rot. Bonds6

About (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929598) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID67929598
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC[C@]12CC[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]1C(CC(C)C)C21OCCO1
InChIInChI=1S/C25H42O4/c1-4-24-13-12-22(27)19(10-11-21(26)18-8-6-5-7-9-18)23(24)20(16-17(2)3)25(24)28-14-15-29-25/h10-11,17-23,26-27H,4-9,12-16H2,1-3H3/b11-10+/t19-,20?,21+,22+,23-,24-/m0/s1
InChIKeyTZXIFRWVJVQMDA-GGHZBXKOSA-N
XLogP4.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929598) is (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CC[C@]12CC[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]1C(CC(C)C)C21OCCO1.
What is the InChIKey of (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is TZXIFRWVJVQMDA-GGHZBXKOSA-N. The full InChI is InChI=1S/C25H42O4/c1-4-24-13-12-22(27)19(10-11-21(26)18-8-6-5-7-9-18)23(24)20(16-17(2)3)25(24)28-14-15-29-25/h10-11,17-23,26-27H,4-9,12-16H2,1-3H3/b11-10+/t19-,20?,21+,22+,23-,24-/m0/s1.
What are the key properties of (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 406.61 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).