(2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol

C15H22O3 — CID 139589727

IUPAC(2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol
SMILESC[C@@H]1[C@@H](O)C[C@]2(O)C=C3C(=CC(C)(C)[C@@H]3O)[C@]12C
InChIInChI=1S/C15H22O3/c1-8-11(16)7-15(18)5-9-10(14(8,15)4)6-13(2,3)12(9)17/h5-6,8,11-12,16-18H,7H2,1-4H3/t8-,11+,12-,14+,15-/m1/s1
InChIKeySICZHQFQYPAWMT-PWSRWCOXSA-N
MW250.34 g/mol
LogP1.39
Rot. Bonds

About (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol

(2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol (PubChem CID 139589727) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol.

Molecular Properties

Compound Name(2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol
PubChem CID139589727
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol
SMILESC[C@@H]1[C@@H](O)C[C@]2(O)C=C3C(=CC(C)(C)[C@@H]3O)[C@]12C
InChIInChI=1S/C15H22O3/c1-8-11(16)7-15(18)5-9-10(14(8,15)4)6-13(2,3)12(9)17/h5-6,8,11-12,16-18H,7H2,1-4H3/t8-,11+,12-,14+,15-/m1/s1
InChIKeySICZHQFQYPAWMT-PWSRWCOXSA-N
XLogP1.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol?
The IUPAC name of (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol (CID 139589727) is (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol.
What is the SMILES notation for (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol?
The canonical SMILES for (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol is C[C@@H]1[C@@H](O)C[C@]2(O)C=C3C(=CC(C)(C)[C@@H]3O)[C@]12C.
What is the InChIKey of (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol?
The InChIKey is SICZHQFQYPAWMT-PWSRWCOXSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-11(16)7-15(18)5-9-10(14(8,15)4)6-13(2,3)12(9)17/h5-6,8,11-12,16-18H,7H2,1-4H3/t8-,11+,12-,14+,15-/m1/s1.
What are the key properties of (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol?
(2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol has a molecular weight of 250.34 g/mol, XLogP of 1.39, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol is sourced from PubChem (CID 139589727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).