(4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

C15H24O2 — CID 10014358

IUPAC(4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILESCC1=C[C@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@H]2CC1=O
InChIInChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12-,13-,15+/m0/s1
InChIKeyXZKNRQNOZWYUMT-PWNZVWSESA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds1

About (4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

(4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one (PubChem CID 10014358) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
PubChem CID10014358
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILESCC1=C[C@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@H]2CC1=O
InChIInChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12-,13-,15+/m0/s1
InChIKeyXZKNRQNOZWYUMT-PWNZVWSESA-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,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one (CID 10014358) is (4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is CC1=C[C@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@H]2CC1=O.
What is the InChIKey of (4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The InChIKey is XZKNRQNOZWYUMT-PWNZVWSESA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12-,13-,15+/m0/s1.
What are the key properties of (4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
(4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-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,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 10014358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).