(2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene]

C19H30O2 — CID 155139291

IUPAC(2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene]
SMILESC[C@@H]1CC[C@@H]2C1C[C@@H]1O[C@@]3(C=CCC3)O[C@]1(C)CC2(C)C
InChIInChI=1S/C19H30O2/c1-13-7-8-15-14(13)11-16-18(4,12-17(15,2)3)21-19(20-16)9-5-6-10-19/h5,9,13-16H,6-8,10-12H2,1-4H3/t13-,14?,15-,16+,18-,19+/m1/s1
InChIKeyYIIZRVZNQUIPRZ-PGVAICEUSA-N
MW290.45 g/mol
LogP4.69
Rot. Bonds

About (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene]

(2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene] (PubChem CID 155139291) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene].

Molecular Properties

Compound Name(2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene]
PubChem CID155139291
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene]
SMILESC[C@@H]1CC[C@@H]2C1C[C@@H]1O[C@@]3(C=CCC3)O[C@]1(C)CC2(C)C
InChIInChI=1S/C19H30O2/c1-13-7-8-15-14(13)11-16-18(4,12-17(15,2)3)21-19(20-16)9-5-6-10-19/h5,9,13-16H,6-8,10-12H2,1-4H3/t13-,14?,15-,16+,18-,19+/m1/s1
InChIKeyYIIZRVZNQUIPRZ-PGVAICEUSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene]?
The IUPAC name of (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene] (CID 155139291) is (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene].
What is the SMILES notation for (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene]?
The canonical SMILES for (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene] is C[C@@H]1CC[C@@H]2C1C[C@@H]1O[C@@]3(C=CCC3)O[C@]1(C)CC2(C)C.
What is the InChIKey of (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene]?
The InChIKey is YIIZRVZNQUIPRZ-PGVAICEUSA-N. The full InChI is InChI=1S/C19H30O2/c1-13-7-8-15-14(13)11-16-18(4,12-17(15,2)3)21-19(20-16)9-5-6-10-19/h5,9,13-16H,6-8,10-12H2,1-4H3/t13-,14?,15-,16+,18-,19+/m1/s1.
What are the key properties of (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene]?
(2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene] has a molecular weight of 290.45 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,5aR,8R,9aS)-3a,5,5,8-tetramethylspiro[4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole-2,3'-cyclopentene] is sourced from PubChem (CID 155139291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).