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

C24H40O4 — CID 67929492

IUPAC(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC(C)CC1[C@H]2[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@@H](O)CC[C@@]2(C)C12OCCO2
InChIInChI=1S/C24H40O4/c1-16(2)15-19-22-18(9-10-20(25)17-7-5-4-6-8-17)21(26)11-12-23(22,3)24(19)27-13-14-28-24/h9-10,16-22,25-26H,4-8,11-15H2,1-3H3/b10-9+/t18-,19?,20-,21+,22-,23-/m1/s1
InChIKeyZFIHWEVFKFDPNF-FIOHEXDVSA-N
MW392.58 g/mol
LogP4.30
Rot. Bonds5

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

(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929492) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID67929492
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC(C)CC1[C@H]2[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@@H](O)CC[C@@]2(C)C12OCCO2
InChIInChI=1S/C24H40O4/c1-16(2)15-19-22-18(9-10-20(25)17-7-5-4-6-8-17)21(26)11-12-23(22,3)24(19)27-13-14-28-24/h9-10,16-22,25-26H,4-8,11-15H2,1-3H3/b10-9+/t18-,19?,20-,21+,22-,23-/m1/s1
InChIKeyZFIHWEVFKFDPNF-FIOHEXDVSA-N
XLogP4.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-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'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929492) is (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CC(C)CC1[C@H]2[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@@H](O)CC[C@@]2(C)C12OCCO2.
What is the InChIKey of (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is ZFIHWEVFKFDPNF-FIOHEXDVSA-N. The full InChI is InChI=1S/C24H40O4/c1-16(2)15-19-22-18(9-10-20(25)17-7-5-4-6-8-17)21(26)11-12-23(22,3)24(19)27-13-14-28-24/h9-10,16-22,25-26H,4-8,11-15H2,1-3H3/b10-9+/t18-,19?,20-,21+,22-,23-/m1/s1.
What are the key properties of (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 392.58 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-methyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).