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

C22H36O4 — CID 67929500

IUPAC(1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-methylspiro[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(C)C21OCCO1
InChIInChI=1S/C22H36O4/c1-3-21-12-11-19(24)17(9-10-18(23)16-7-5-4-6-8-16)20(21)15(2)22(21)25-13-14-26-22/h9-10,15-20,23-24H,3-8,11-14H2,1-2H3/b10-9+/t15?,17-,18+,19+,20+,21-/m0/s1
InChIKeyKEFQZGZLSHDLHJ-PKOVGZBOSA-N
MW364.53 g/mol
LogP3.66
Rot. Bonds4

About (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-methylspiro[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'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929500) has the molecular formula C22H36O4 and a molecular weight of 364.53 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'-methylspiro[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'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID67929500
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-methylspiro[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(C)C21OCCO1
InChIInChI=1S/C22H36O4/c1-3-21-12-11-19(24)17(9-10-18(23)16-7-5-4-6-8-16)20(21)15(2)22(21)25-13-14-26-22/h9-10,15-20,23-24H,3-8,11-14H2,1-2H3/b10-9+/t15?,17-,18+,19+,20+,21-/m0/s1
InChIKeyKEFQZGZLSHDLHJ-PKOVGZBOSA-N
XLogP3.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.66
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'-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'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-methylspiro[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'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929500) is (1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-methylspiro[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'-methylspiro[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'-methylspiro[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(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'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is KEFQZGZLSHDLHJ-PKOVGZBOSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-21-12-11-19(24)17(9-10-18(23)16-7-5-4-6-8-16)20(21)15(2)22(21)25-13-14-26-22/h9-10,15-20,23-24H,3-8,11-14H2,1-2H3/b10-9+/t15?,17-,18+,19+,20+,21-/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'-methylspiro[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'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 364.53 g/mol, XLogP of 3.66, 4 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'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).