(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

C20H30O3 — CID 11267133

IUPAC(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
SMILESC=C[C@@H]1C[C@H](C2OCCO2)C[C@]12C(=O)C[C@H]1[C@@H](C[C@H]2C)C1(C)C
InChIInChI=1S/C20H30O3/c1-5-14-9-13(18-22-6-7-23-18)11-20(14)12(2)8-15-16(10-17(20)21)19(15,3)4/h5,12-16,18H,1,6-11H2,2-4H3/t12-,13+,14-,15-,16+,20-/m1/s1
InChIKeyQRBGHWAKRBGOCI-XGUKFYEUSA-N
MW318.46 g/mol
LogP3.83
Rot. Bonds2

About (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

(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 (PubChem CID 11267133) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11267133
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(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
SMILESC=C[C@@H]1C[C@H](C2OCCO2)C[C@]12C(=O)C[C@H]1[C@@H](C[C@H]2C)C1(C)C
InChIInChI=1S/C20H30O3/c1-5-14-9-13(18-22-6-7-23-18)11-20(14)12(2)8-15-16(10-17(20)21)19(15,3)4/h5,12-16,18H,1,6-11H2,2-4H3/t12-,13+,14-,15-,16+,20-/m1/s1
InChIKeyQRBGHWAKRBGOCI-XGUKFYEUSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1C[C@H](C2OCCO2)C[C@]12C(=O)C[C@H]1[C@@H](C[C@H]2C)C1(C)C.
What is the InChIKey of (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?
The InChIKey is QRBGHWAKRBGOCI-XGUKFYEUSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-14-9-13(18-22-6-7-23-18)11-20(14)12(2)8-15-16(10-17(20)21)19(15,3)4/h5,12-16,18H,1,6-11H2,2-4H3/t12-,13+,14-,15-,16+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.46 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11267133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).