(4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione

C14H20O3 — CID 163073862

IUPAC(4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione
SMILESCC(C)[C@H]1CCC(=O)C2=C1C(=O)[C@@](C)(O)CC2
InChIInChI=1S/C14H20O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,17H,4-7H2,1-3H3/t9-,14+/m1/s1
InChIKeyBAUKKDGLVWSLSP-OTYXRUKQSA-N
MW236.31 g/mol
LogP2.03
Rot. Bonds1

About (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione

(4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione (PubChem CID 163073862) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione.

Molecular Properties

Compound Name(4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione
PubChem CID163073862
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione
SMILESCC(C)[C@H]1CCC(=O)C2=C1C(=O)[C@@](C)(O)CC2
InChIInChI=1S/C14H20O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,17H,4-7H2,1-3H3/t9-,14+/m1/s1
InChIKeyBAUKKDGLVWSLSP-OTYXRUKQSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione with MolForge

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Related Compounds

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CID 24205
7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
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Carissone
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Lippifoli-1(6)-en-4 beta-ol-5-one
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rel-2-((3S,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 46183942
(-)-(7S,10S)-7-hydroxyeudesm-4-en-6-one
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(4R,5S)-4-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-5-hydroxy-2,3,5-trimethylcyclopent-2-en-1-one
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(4alpha,10beta)-4,10-Dihydroxy cadin-1(6)-en-5-one
CID 101434798
2-[(3S,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 15561184
2-[(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 46183941

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione?
The IUPAC name of (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione (CID 163073862) is (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione.
What is the SMILES notation for (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione?
The canonical SMILES for (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione is CC(C)[C@H]1CCC(=O)C2=C1C(=O)[C@@](C)(O)CC2.
What is the InChIKey of (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione?
The InChIKey is BAUKKDGLVWSLSP-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,17H,4-7H2,1-3H3/t9-,14+/m1/s1.
What are the key properties of (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione?
(4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione has a molecular weight of 236.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-hydroxy-6-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,5-dione is sourced from PubChem (CID 163073862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).