(1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]

C19H28O2 — CID 10880743

IUPAC(1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]
SMILESC=C/C=C/CC[C@H]1C[C@@H]2C[C@@]1(C(=C)C)CCC21OCCO1
InChIInChI=1S/C19H28O2/c1-4-5-6-7-8-16-13-17-14-18(16,15(2)3)9-10-19(17)20-11-12-21-19/h4-6,16-17H,1-2,7-14H2,3H3/b6-5+/t16-,17+,18+/m0/s1
InChIKeyHWBMLAQHPZKUSZ-YSEKLJNJSA-N
MW288.43 g/mol
LogP4.63
Rot. Bonds5

About (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]

(1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane] (PubChem CID 10880743) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane].

Molecular Properties

Compound Name(1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]
PubChem CID10880743
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]
SMILESC=C/C=C/CC[C@H]1C[C@@H]2C[C@@]1(C(=C)C)CCC21OCCO1
InChIInChI=1S/C19H28O2/c1-4-5-6-7-8-16-13-17-14-18(16,15(2)3)9-10-19(17)20-11-12-21-19/h4-6,16-17H,1-2,7-14H2,3H3/b6-5+/t16-,17+,18+/m0/s1
InChIKeyHWBMLAQHPZKUSZ-YSEKLJNJSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]?
The IUPAC name of (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane] (CID 10880743) is (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane].
What is the SMILES notation for (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]?
The canonical SMILES for (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane] is C=C/C=C/CC[C@H]1C[C@@H]2C[C@@]1(C(=C)C)CCC21OCCO1.
What is the InChIKey of (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]?
The InChIKey is HWBMLAQHPZKUSZ-YSEKLJNJSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-5-6-7-8-16-13-17-14-18(16,15(2)3)9-10-19(17)20-11-12-21-19/h4-6,16-17H,1-2,7-14H2,3H3/b6-5+/t16-,17+,18+/m0/s1.
What are the key properties of (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]?
(1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane] has a molecular weight of 288.43 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R,7'S)-7'-[(3E)-hexa-3,5-dienyl]-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane] is sourced from PubChem (CID 10880743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).