(3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one

C15H22O3 — CID 46217879

IUPAC(3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESCOCC1=C2[C@@H]3CC(C)(C)C[C@@H]3C[C@@]2(O)CC1=O
InChIInChI=1S/C15H22O3/c1-14(2)4-9-5-15(17)7-12(16)11(8-18-3)13(15)10(9)6-14/h9-10,17H,4-8H2,1-3H3/t9-,10-,15-/m1/s1
InChIKeyGEJBCOXVNJTYAY-IQMDTDKHSA-N
MW250.34 g/mol
LogP2.09
Rot. Bonds2

About (3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one

(3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (PubChem CID 46217879) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
PubChem CID46217879
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESCOCC1=C2[C@@H]3CC(C)(C)C[C@@H]3C[C@@]2(O)CC1=O
InChIInChI=1S/C15H22O3/c1-14(2)4-9-5-15(17)7-12(16)11(8-18-3)13(15)10(9)6-14/h9-10,17H,4-8H2,1-3H3/t9-,10-,15-/m1/s1
InChIKeyGEJBCOXVNJTYAY-IQMDTDKHSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (CID 46217879) is (3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is COCC1=C2[C@@H]3CC(C)(C)C[C@@H]3C[C@@]2(O)CC1=O.
What is the InChIKey of (3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The InChIKey is GEJBCOXVNJTYAY-IQMDTDKHSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)4-9-5-15(17)7-12(16)11(8-18-3)13(15)10(9)6-14/h9-10,17H,4-8H2,1-3H3/t9-,10-,15-/m1/s1.
What are the key properties of (3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
(3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,6aR,7aR)-7a-hydroxy-3-(methoxymethyl)-5,5-dimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 46217879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).