6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione

C21H26O4 — CID 10382766

IUPAC6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione
SMILESC[C@@H]1CC[C@H](O)[C@@](C)(O)[C@@]1(C)CCc1ccc2c(c1)C(=O)C=CC2=O
InChIInChI=1S/C21H26O4/c1-13-4-9-19(24)21(3,25)20(13,2)11-10-14-5-6-15-16(12-14)18(23)8-7-17(15)22/h5-8,12-13,19,24-25H,4,9-11H2,1-3H3/t13-,19+,20+,21-/m1/s1
InChIKeyNJQYJWPUYFYJJK-MZNUGIIHSA-N
MW342.44 g/mol
LogP3.10
Rot. Bonds3

About 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione

6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione (PubChem CID 10382766) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione
PubChem CID10382766
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione
SMILESC[C@@H]1CC[C@H](O)[C@@](C)(O)[C@@]1(C)CCc1ccc2c(c1)C(=O)C=CC2=O
InChIInChI=1S/C21H26O4/c1-13-4-9-19(24)21(3,25)20(13,2)11-10-14-5-6-15-16(12-14)18(23)8-7-17(15)22/h5-8,12-13,19,24-25H,4,9-11H2,1-3H3/t13-,19+,20+,21-/m1/s1
InChIKeyNJQYJWPUYFYJJK-MZNUGIIHSA-N
XLogP3.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione with MolForge

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Related Compounds

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CID 71814752
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CID 137647387
Triptobenzene N
CID 21672229
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Cordiaquinone J
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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione?
The IUPAC name of 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione (CID 10382766) is 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione.
What is the SMILES notation for 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione?
The canonical SMILES for 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione is C[C@@H]1CC[C@H](O)[C@@](C)(O)[C@@]1(C)CCc1ccc2c(c1)C(=O)C=CC2=O.
What is the InChIKey of 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione?
The InChIKey is NJQYJWPUYFYJJK-MZNUGIIHSA-N. The full InChI is InChI=1S/C21H26O4/c1-13-4-9-19(24)21(3,25)20(13,2)11-10-14-5-6-15-16(12-14)18(23)8-7-17(15)22/h5-8,12-13,19,24-25H,4,9-11H2,1-3H3/t13-,19+,20+,21-/m1/s1.
What are the key properties of 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione?
6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione has a molecular weight of 342.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione is sourced from PubChem (CID 10382766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).