(3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]

C16H26O2 — CID 13967844

IUPAC(3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]
SMILESC[C@]12[C@H](CCC13OCCO3)C[C@@H]4[C@H]2CC(C4)(C)C
InChIInChI=1S/C16H26O2/c1-14(2)9-11-8-12-4-5-16(17-6-7-18-16)15(12,3)13(11)10-14/h11-13H,4-10H2,1-3H3/t11-,12+,13+,15+/m0/s1
InChIKeyBPFJFMMNPAPUBX-KYEXWDHISA-N
MW250.38 g/mol
LogP4.00
Rot. Bonds

About (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]

(3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane] (PubChem CID 13967844) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]
PubChem CID13967844
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]
SMILESC[C@]12[C@H](CCC13OCCO3)C[C@@H]4[C@H]2CC(C4)(C)C
InChIInChI=1S/C16H26O2/c1-14(2)9-11-8-12-4-5-16(17-6-7-18-16)15(12,3)13(11)10-14/h11-13H,4-10H2,1-3H3/t11-,12+,13+,15+/m0/s1
InChIKeyBPFJFMMNPAPUBX-KYEXWDHISA-N
XLogP4.00
TPSA18.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity369

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]?
The IUPAC name of (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane] (CID 13967844) is (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane].
What is the SMILES notation for (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]?
The canonical SMILES for (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane] is C[C@]12[C@H](CCC13OCCO3)C[C@@H]4[C@H]2CC(C4)(C)C.
What is the InChIKey of (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]?
The InChIKey is BPFJFMMNPAPUBX-KYEXWDHISA-N. The full InChI is InChI=1S/C16H26O2/c1-14(2)9-11-8-12-4-5-16(17-6-7-18-16)15(12,3)13(11)10-14/h11-13H,4-10H2,1-3H3/t11-,12+,13+,15+/m0/s1.
What are the key properties of (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]?
(3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane] has a molecular weight of 250.38 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 13967844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).