6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

C14H22O4 — CID 100929372

IUPAC6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCC1C(O)C(=O)C=C2CCC(C(C)(O)CO)CC21
InChIInChI=1S/C14H22O4/c1-8-11-6-10(14(2,18)7-15)4-3-9(11)5-12(16)13(8)17/h5,8,10-11,13,15,17-18H,3-4,6-7H2,1-2H3
InChIKeyYARSTGAEKZQRNL-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.65
Rot. Bonds2

About 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (PubChem CID 100929372) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID100929372
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCC1C(O)C(=O)C=C2CCC(C(C)(O)CO)CC21
InChIInChI=1S/C14H22O4/c1-8-11-6-10(14(2,18)7-15)4-3-9(11)5-12(16)13(8)17/h5,8,10-11,13,15,17-18H,3-4,6-7H2,1-2H3
InChIKeyYARSTGAEKZQRNL-UHFFFAOYSA-N
XLogP0.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The IUPAC name of 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (CID 100929372) is 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is CC1C(O)C(=O)C=C2CCC(C(C)(O)CO)CC21.
What is the InChIKey of 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The InChIKey is YARSTGAEKZQRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8-11-6-10(14(2,18)7-15)4-3-9(11)5-12(16)13(8)17/h5,8,10-11,13,15,17-18H,3-4,6-7H2,1-2H3.
What are the key properties of 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one has a molecular weight of 254.33 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 100929372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).