(1'R,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C23H38O4 — CID 67929490

IUPAC(1'R,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCCC1[C@H]2[C@H](/C=C/[C@@H](O)CC3CCCCC3)[C@@H](O)CC[C@@]2(C)C12OCCO2
InChIInChI=1S/C23H38O4/c1-3-19-21-18(10-9-17(24)15-16-7-5-4-6-8-16)20(25)11-12-22(21,2)23(19)26-13-14-27-23/h9-10,16-21,24-25H,3-8,11-15H2,1-2H3/b10-9+/t17-,18-,19?,20+,21-,22-/m1/s1
InChIKeyOAAGVZXCUHEUTJ-XIKNCARYSA-N
MW378.55 g/mol
LogP4.05
Rot. Bonds5

About (1'R,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'R,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929490) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (1'R,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[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)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID67929490
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(1'R,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCCC1[C@H]2[C@H](/C=C/[C@@H](O)CC3CCCCC3)[C@@H](O)CC[C@@]2(C)C12OCCO2
InChIInChI=1S/C23H38O4/c1-3-19-21-18(10-9-17(24)15-16-7-5-4-6-8-16)20(25)11-12-22(21,2)23(19)26-13-14-27-23/h9-10,16-21,24-25H,3-8,11-15H2,1-2H3/b10-9+/t17-,18-,19?,20+,21-,22-/m1/s1
InChIKeyOAAGVZXCUHEUTJ-XIKNCARYSA-N
XLogP4.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.05
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)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[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)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[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)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929490) is (1'R,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[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)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[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)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CCC1[C@H]2[C@H](/C=C/[C@@H](O)CC3CCCCC3)[C@@H](O)CC[C@@]2(C)C12OCCO2.
What is the InChIKey of (1'R,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is OAAGVZXCUHEUTJ-XIKNCARYSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-19-21-18(10-9-17(24)15-16-7-5-4-6-8-16)20(25)11-12-22(21,2)23(19)26-13-14-27-23/h9-10,16-21,24-25H,3-8,11-15H2,1-2H3/b10-9+/t17-,18-,19?,20+,21-,22-/m1/s1.
What are the key properties of (1'R,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'R,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 378.55 g/mol, XLogP of 4.05, 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)-4-cyclohexyl-3-hydroxybut-1-enyl]-8'-ethyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).