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

C15H24O3 — CID 139591704

IUPAC(4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one
SMILESCC(C)C1=C2C[C@@](O)(CO)CC[C@H]2[C@@H](C)CC1=O
InChIInChI=1S/C15H24O3/c1-9(2)14-12-7-15(18,8-16)5-4-11(12)10(3)6-13(14)17/h9-11,16,18H,4-8H2,1-3H3/t10-,11-,15+/m0/s1
InChIKeyMKWABJLSWFRLFU-ZIBATOQPSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds2

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

(4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one (PubChem CID 139591704) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one
PubChem CID139591704
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one
SMILESCC(C)C1=C2C[C@@](O)(CO)CC[C@H]2[C@@H](C)CC1=O
InChIInChI=1S/C15H24O3/c1-9(2)14-12-7-15(18,8-16)5-4-11(12)10(3)6-13(14)17/h9-11,16,18H,4-8H2,1-3H3/t10-,11-,15+/m0/s1
InChIKeyMKWABJLSWFRLFU-ZIBATOQPSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one?
The IUPAC name of (4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one (CID 139591704) is (4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one is CC(C)C1=C2C[C@@](O)(CO)CC[C@H]2[C@@H](C)CC1=O.
What is the InChIKey of (4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one?
The InChIKey is MKWABJLSWFRLFU-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)14-12-7-15(18,8-16)5-4-11(12)10(3)6-13(14)17/h9-11,16,18H,4-8H2,1-3H3/t10-,11-,15+/m0/s1.
What are the key properties of (4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one?
(4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7R)-7-hydroxy-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-3,4,4a,5,6,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 139591704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).