(1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one

C23H34O3 — CID 11187471

IUPAC(1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
SMILESC=CC[C@@H]1C(=O)[C@]2(C[C@@H](C3OCCO3)C[C@H]2C=C)[C@H](C)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C23H34O3/c1-6-8-17-19-18(22(19,4)5)11-14(3)23(20(17)24)13-15(12-16(23)7-2)21-25-9-10-26-21/h6-7,14-19,21H,1-2,8-13H2,3-5H3/t14-,15+,16-,17+,18-,19+,23-/m1/s1
InChIKeyGSAKZTICVDTYNF-SPVBEPPHSA-N
MW358.52 g/mol
LogP4.63
Rot. Bonds4

About (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one

(1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one (PubChem CID 11187471) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name(1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
PubChem CID11187471
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
SMILESC=CC[C@@H]1C(=O)[C@]2(C[C@@H](C3OCCO3)C[C@H]2C=C)[C@H](C)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C23H34O3/c1-6-8-17-19-18(22(19,4)5)11-14(3)23(20(17)24)13-15(12-16(23)7-2)21-25-9-10-26-21/h6-7,14-19,21H,1-2,8-13H2,3-5H3/t14-,15+,16-,17+,18-,19+,23-/m1/s1
InChIKeyGSAKZTICVDTYNF-SPVBEPPHSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one with MolForge

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Related Compounds

(1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
CID 135068532
(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
(1S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
CID 11267133
(1S,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
CID 11472990
(1R,3aS,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one
CID 46178053
(1R,3aS,8aR)-4,6,8a-trimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,3a,4,7,8-hexahydroazulene-3,2'-1,3-dioxolane]-5-one
CID 50916228
(1R,3S,5S,9R,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
CID 101120577
(3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one
CID 102461483
(3R,3aS,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 177394699

Frequently Asked Questions

What is the IUPAC name of (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The IUPAC name of (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one (CID 11187471) is (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one.
What is the SMILES notation for (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The canonical SMILES for (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one is C=CC[C@@H]1C(=O)[C@]2(C[C@@H](C3OCCO3)C[C@H]2C=C)[C@H](C)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The InChIKey is GSAKZTICVDTYNF-SPVBEPPHSA-N. The full InChI is InChI=1S/C23H34O3/c1-6-8-17-19-18(22(19,4)5)11-14(3)23(20(17)24)13-15(12-16(23)7-2)21-25-9-10-26-21/h6-7,14-19,21H,1-2,8-13H2,3-5H3/t14-,15+,16-,17+,18-,19+,23-/m1/s1.
What are the key properties of (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
(1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one has a molecular weight of 358.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one is sourced from PubChem (CID 11187471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).