(2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one

C18H30O2 — CID 11208210

IUPAC(2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one
SMILESCC(C)O[C@H]1C[C@@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C18H30O2/c1-11(2)20-14-10-17(5)13-9-16(3,4)7-12(13)8-18(17,6)15(14)19/h11-14H,7-10H2,1-6H3/t12-,13-,14+,17+,18+/m1/s1
InChIKeyCFMHBKHPXOCQSY-ZVPUSRDESA-N
MW278.44 g/mol
LogP4.22
Rot. Bonds2

About (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one

(2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one (PubChem CID 11208210) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one.

Molecular Properties

Compound Name(2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one
PubChem CID11208210
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one
SMILESCC(C)O[C@H]1C[C@@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C18H30O2/c1-11(2)20-14-10-17(5)13-9-16(3,4)7-12(13)8-18(17,6)15(14)19/h11-14H,7-10H2,1-6H3/t12-,13-,14+,17+,18+/m1/s1
InChIKeyCFMHBKHPXOCQSY-ZVPUSRDESA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one with MolForge

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Related Compounds

[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate
CID 56590832
(3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one
CID 11045130
(1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one
CID 11807092
(4S,5S,8S,11R)-11-methoxy-4,6,6,8-tetramethyltricyclo[6.3.0.01,5]undecan-2-one
CID 101586825
11beta-Methoxy-6,6,8beta-trimethyl-5alpha-tricyclo(6.3.0.0(1,5))undecan-2-one
CID 101618186
2beta-Formyl-11alpha-methoxy-6,6,8beta-trimethyl-5alpha-tricyclo(6.3.0.0(1,5))undecane
CID 134769391
(3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one
CID 10014361
(1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione
CID 10537785
(1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione
CID 10561802
(1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione
CID 10609057
(1S,2S,5R,8R)-2-methoxytricyclo[6.3.0.01,5]undecane-3,7-dione
CID 10822251
(1R,5R,8R)-2-methoxy-5-methyltricyclo[6.3.0.01,5]undecane-3,7-dione
CID 10822913

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one?
The IUPAC name of (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one (CID 11208210) is (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one.
What is the SMILES notation for (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one?
The canonical SMILES for (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one is CC(C)O[C@H]1C[C@@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O.
What is the InChIKey of (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one?
The InChIKey is CFMHBKHPXOCQSY-ZVPUSRDESA-N. The full InChI is InChI=1S/C18H30O2/c1-11(2)20-14-10-17(5)13-9-16(3,4)7-12(13)8-18(17,6)15(14)19/h11-14H,7-10H2,1-6H3/t12-,13-,14+,17+,18+/m1/s1.
What are the key properties of (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one?
(2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one is sourced from PubChem (CID 11208210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).