(2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one

C15H22O3 — CID 139591698

IUPAC(2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one
SMILESC[C@H]1[C@H](O)C[C@@H]2C(=O)C3=C(CC(C)(C)[C@H]3O)[C@@]21C
InChIInChI=1S/C15H22O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8,10,13,16,18H,5-6H2,1-4H3/t7-,8+,10+,13-,15+/m0/s1
InChIKeyVXKRUQOEWHSKEZ-GKCNDRJYSA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds

About (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one

(2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one (PubChem CID 139591698) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one.

Molecular Properties

Compound Name(2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one
PubChem CID139591698
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one
SMILESC[C@H]1[C@H](O)C[C@@H]2C(=O)C3=C(CC(C)(C)[C@H]3O)[C@@]21C
InChIInChI=1S/C15H22O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8,10,13,16,18H,5-6H2,1-4H3/t7-,8+,10+,13-,15+/m0/s1
InChIKeyVXKRUQOEWHSKEZ-GKCNDRJYSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one with MolForge

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Related Compounds

Chondroterpene B
CID 139589725
(3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one
CID 24862283
Chondroterpene C
CID 139589726
(3S,6S,7R,10S,11S)-6,11-dihydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-5,13-dione
CID 156010375
(1R,6R,8R,11S,12R)-6,12-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3(7)-ene-4,13-dione
CID 156012328
(3R,6R,7S,10S,11R)-6,11-dihydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-5,13-dione
CID 156012720
Hirsutenol A
CID 636776
Cucumin D
CID 10490644
Cucumin H
CID 10681203
Cucumin F
CID 10752178
Cucumin G
CID 10752179
Hirsutenol D
CID 11637685

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one?
The IUPAC name of (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one (CID 139591698) is (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one.
What is the SMILES notation for (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one?
The canonical SMILES for (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one is C[C@H]1[C@H](O)C[C@@H]2C(=O)C3=C(CC(C)(C)[C@H]3O)[C@@]21C.
What is the InChIKey of (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one?
The InChIKey is VXKRUQOEWHSKEZ-GKCNDRJYSA-N. The full InChI is InChI=1S/C15H22O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8,10,13,16,18H,5-6H2,1-4H3/t7-,8+,10+,13-,15+/m0/s1.
What are the key properties of (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one?
(2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one has a molecular weight of 250.34 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,6R,7aS)-2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one is sourced from PubChem (CID 139591698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).