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

C15H24O3 — CID 139589730

IUPAC(2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol
SMILESC[C@@H]1[C@@H](O)C[C@]2(O)[C@H](O)C3=CC(C)(C)C[C@H]3[C@]12C
InChIInChI=1S/C15H24O3/c1-8-11(16)7-15(18)12(17)9-5-13(2,3)6-10(9)14(8,15)4/h5,8,10-12,16-18H,6-7H2,1-4H3/t8-,10-,11+,12-,14+,15+/m1/s1
InChIKeyJNQKILHDHMQWTF-MHVRPGDESA-N
MW252.35 g/mol
LogP1.47
Rot. Bonds

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

(2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol (PubChem CID 139589730) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol.

Molecular Properties

Compound Name(2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol
PubChem CID139589730
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol
SMILESC[C@@H]1[C@@H](O)C[C@]2(O)[C@H](O)C3=CC(C)(C)C[C@H]3[C@]12C
InChIInChI=1S/C15H24O3/c1-8-11(16)7-15(18)12(17)9-5-13(2,3)6-10(9)14(8,15)4/h5,8,10-12,16-18H,6-7H2,1-4H3/t8-,10-,11+,12-,14+,15+/m1/s1
InChIKeyJNQKILHDHMQWTF-MHVRPGDESA-N
XLogP1.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

Cyclooctatin
CID 5467942
Trichocarane B
CID 10682391
Cycloctat-9-ene-5,7,18-triol
CID 86289559
Chondroterpene A
CID 132489969
Trichocarane D
CID 10778467
Dichomitol
CID 11459417
(3aS,3bR,5S,6aR,7aR)-7a-(hydroxymethyl)-3,3-dimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3b,5-diol
CID 24862230
(1R,3R,3aS,4S,6Z,7R,9aR,10aR)-1-(hydroxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d]cyclooctene-3,4-diol
CID 132282047
Fusicocca-1,10(14)-diene-3,8beta,16-triol
CID 90658912
3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[b]pentalene-3b,5,7-triol
CID 318121
Chondroterpene D
CID 139589727
(1R,2R,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol
CID 122187829

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol?
The IUPAC name of (2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol (CID 139589730) is (2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol.
What is the SMILES notation for (2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol?
The canonical SMILES for (2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol is C[C@@H]1[C@@H](O)C[C@]2(O)[C@H](O)C3=CC(C)(C)C[C@H]3[C@]12C.
What is the InChIKey of (2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol?
The InChIKey is JNQKILHDHMQWTF-MHVRPGDESA-N. The full InChI is InChI=1S/C15H24O3/c1-8-11(16)7-15(18)12(17)9-5-13(2,3)6-10(9)14(8,15)4/h5,8,10-12,16-18H,6-7H2,1-4H3/t8-,10-,11+,12-,14+,15+/m1/s1.
What are the key properties of (2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol?
(2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol has a molecular weight of 252.35 g/mol, XLogP of 1.47, 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,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol is sourced from PubChem (CID 139589730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).