(2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol

C15H26O3 — CID 139589729

IUPAC(2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol
SMILESC[C@@H]1[C@@H](O)C[C@]2(O)[C@H](O)[C@H]3CC(C)(C)C[C@H]3[C@]12C
InChIInChI=1S/C15H26O3/c1-8-11(16)7-15(18)12(17)9-5-13(2,3)6-10(9)14(8,15)4/h8-12,16-18H,5-7H2,1-4H3/t8-,9+,10-,11+,12-,14+,15+/m1/s1
InChIKeyCFKMMDMKSRPELK-OUYQZXAASA-N
MW254.37 g/mol
LogP1.55
Rot. Bonds

About (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol

(2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol (PubChem CID 139589729) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol.

Molecular Properties

Compound Name(2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol
PubChem CID139589729
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol
SMILESC[C@@H]1[C@@H](O)C[C@]2(O)[C@H](O)[C@H]3CC(C)(C)C[C@H]3[C@]12C
InChIInChI=1S/C15H26O3/c1-8-11(16)7-15(18)12(17)9-5-13(2,3)6-10(9)14(8,15)4/h8-12,16-18H,5-7H2,1-4H3/t8-,9+,10-,11+,12-,14+,15+/m1/s1
InChIKeyCFKMMDMKSRPELK-OUYQZXAASA-N
XLogP1.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol?
The IUPAC name of (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol (CID 139589729) is (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol.
What is the SMILES notation for (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol?
The canonical SMILES for (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol is C[C@@H]1[C@@H](O)C[C@]2(O)[C@H](O)[C@H]3CC(C)(C)C[C@H]3[C@]12C.
What is the InChIKey of (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol?
The InChIKey is CFKMMDMKSRPELK-OUYQZXAASA-N. The full InChI is InChI=1S/C15H26O3/c1-8-11(16)7-15(18)12(17)9-5-13(2,3)6-10(9)14(8,15)4/h8-12,16-18H,5-7H2,1-4H3/t8-,9+,10-,11+,12-,14+,15+/m1/s1.
What are the key properties of (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol?
(2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol has a molecular weight of 254.37 g/mol, XLogP of 1.55, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol is sourced from PubChem (CID 139589729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).