(4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one

C15H24O2 — CID 11207108

IUPAC(4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one
SMILESCC1=CC[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@@H]2C1=O
InChIInChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)14(16)13(12)15/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12+,13-,15-/m1/s1
InChIKeyDTKVUCPWKSABCL-QVHKTLOISA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds1

About (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one

(4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one (PubChem CID 11207108) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one
PubChem CID11207108
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one
SMILESCC1=CC[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@@H]2C1=O
InChIInChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)14(16)13(12)15/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12+,13-,15-/m1/s1
InChIKeyDTKVUCPWKSABCL-QVHKTLOISA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one (CID 11207108) is (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one is CC1=CC[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@@H]2C1=O.
What is the InChIKey of (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one?
The InChIKey is DTKVUCPWKSABCL-QVHKTLOISA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)14(16)13(12)15/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12+,13-,15-/m1/s1.
What are the key properties of (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one?
(4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one has a molecular weight of 236.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 11207108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).