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

C15H24O2 — CID 102585858

IUPAC(2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one
SMILESCC1=C2C(=O)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)CC1
InChIInChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-12,16H,5-8H2,1-4H3/t11-,12+,15-/m0/s1
InChIKeySZNXJUGSSOHWJM-ZOWXZIJZSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

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

(2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one (PubChem CID 102585858) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one
PubChem CID102585858
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one
SMILESCC1=C2C(=O)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)CC1
InChIInChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-12,16H,5-8H2,1-4H3/t11-,12+,15-/m0/s1
InChIKeySZNXJUGSSOHWJM-ZOWXZIJZSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The IUPAC name of (2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one (CID 102585858) is (2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one.
What is the SMILES notation for (2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The canonical SMILES for (2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one is CC1=C2C(=O)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)CC1.
What is the InChIKey of (2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The InChIKey is SZNXJUGSSOHWJM-ZOWXZIJZSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-12,16H,5-8H2,1-4H3/t11-,12+,15-/m0/s1.
What are the key properties of (2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
(2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5R)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one is sourced from PubChem (CID 102585858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).