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

C22H36O5 — CID 70404327

IUPAC(1'S,2'R,3'R,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCCO[C@]12CC[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]1C(C)C21OCCO1
InChIInChI=1S/C22H36O5/c1-3-25-21-12-11-19(24)17(9-10-18(23)16-7-5-4-6-8-16)20(21)15(2)22(21)26-13-14-27-22/h9-10,15-20,23-24H,3-8,11-14H2,1-2H3/b10-9+/t15?,17-,18+,19+,20+,21+/m0/s1
InChIKeyJIOROJSVYFGKKF-JOKPJZCOSA-N
MW380.53 g/mol
LogP3.04
Rot. Bonds5

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

(1'S,2'R,3'R,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 70404327) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (1'S,2'R,3'R,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-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'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID70404327
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(1'S,2'R,3'R,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCCO[C@]12CC[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]1C(C)C21OCCO1
InChIInChI=1S/C22H36O5/c1-3-25-21-12-11-19(24)17(9-10-18(23)16-7-5-4-6-8-16)20(21)15(2)22(21)26-13-14-27-22/h9-10,15-20,23-24H,3-8,11-14H2,1-2H3/b10-9+/t15?,17-,18+,19+,20+,21+/m0/s1
InChIKeyJIOROJSVYFGKKF-JOKPJZCOSA-N
XLogP3.04
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'S,2'R,3'R,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-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'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-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'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 70404327) is (1'S,2'R,3'R,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-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'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-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'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CCO[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'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is JIOROJSVYFGKKF-JOKPJZCOSA-N. The full InChI is InChI=1S/C22H36O5/c1-3-25-21-12-11-19(24)17(9-10-18(23)16-7-5-4-6-8-16)20(21)15(2)22(21)26-13-14-27-22/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'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'S,2'R,3'R,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 380.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3'R,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 70404327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).