(1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C21H32O4 — CID 67929508

IUPAC(1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESC[C@@]12CC[C@H](O)[C@@H](/C=C/[C@@H](O)CC3C4CCCC43)[C@@H]1CC21OCCO1
InChIInChI=1S/C21H32O4/c1-20-8-7-19(23)16(18(20)12-21(20)24-9-10-25-21)6-5-13(22)11-17-14-3-2-4-15(14)17/h5-6,13-19,22-23H,2-4,7-12H2,1H3/b6-5+/t13-,14?,15?,16+,17?,18+,19+,20-/m1/s1
InChIKeyLCSYSKVGVCULNJ-APKGVZEQSA-N
MW348.48 g/mol
LogP2.88
Rot. Bonds4

About (1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929508) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID67929508
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESC[C@@]12CC[C@H](O)[C@@H](/C=C/[C@@H](O)CC3C4CCCC43)[C@@H]1CC21OCCO1
InChIInChI=1S/C21H32O4/c1-20-8-7-19(23)16(18(20)12-21(20)24-9-10-25-21)6-5-13(22)11-17-14-3-2-4-15(14)17/h5-6,13-19,22-23H,2-4,7-12H2,1H3/b6-5+/t13-,14?,15?,16+,17?,18+,19+,20-/m1/s1
InChIKeyLCSYSKVGVCULNJ-APKGVZEQSA-N
XLogP2.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-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'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929508) is (1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is C[C@@]12CC[C@H](O)[C@@H](/C=C/[C@@H](O)CC3C4CCCC43)[C@@H]1CC21OCCO1.
What is the InChIKey of (1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is LCSYSKVGVCULNJ-APKGVZEQSA-N. The full InChI is InChI=1S/C21H32O4/c1-20-8-7-19(23)16(18(20)12-21(20)24-9-10-25-21)6-5-13(22)11-17-14-3-2-4-15(14)17/h5-6,13-19,22-23H,2-4,7-12H2,1H3/b6-5+/t13-,14?,15?,16+,17?,18+,19+,20-/m1/s1.
What are the key properties of (1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 348.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).