(2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione

C15H16O3 — CID 163188376

IUPAC(2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione
SMILESCC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@H]1O
InChIInChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,15,18H,8H2,1-2H3/t12-,15+/m1/s1
InChIKeySIUGQQMOYSVTAT-DOMZBBRYSA-N
MW244.29 g/mol
LogP2.40
Rot. Bonds2

About (2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione

(2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione (PubChem CID 163188376) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione
PubChem CID163188376
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione
SMILESCC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@H]1O
InChIInChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,15,18H,8H2,1-2H3/t12-,15+/m1/s1
InChIKeySIUGQQMOYSVTAT-DOMZBBRYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-Epoxyphylloquinone
CID 5460204
Vitamin K1 2,3-epoxide
CID 91577
(2,3-Epoxyphytyl)menaquinone
CID 5280845
2,3-Epoxy-2-methyl-1,4-naphthoquinone
CID 85845
Phytonadione epoxide, (E,2S,3R)-
CID 90479364
Naphtho[2,3-b]furan-4,9-dione, 2-acetyl-3a,9a-dihydro-
CID 91971765
1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7(1aH,7aH)-dione
CID 44576050
Epi-catalponol
CID 155494
2,2,3,3-Tetrahydroxynaphthalene-1,4-dione
CID 901725
2,3-Bis(methylethoxy)-2,3-dihydroxy-2,3-dihydronaphthalene-1,4-dione
CID 4999443
2-(3-Hydroxybutyl)-3-methylnaphthalene-1,4-dione
CID 142457337
3-Hydroxycatalponol
CID 642916

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione?
The IUPAC name of (2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione (CID 163188376) is (2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione.
What is the SMILES notation for (2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione?
The canonical SMILES for (2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione is CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@H]1O.
What is the InChIKey of (2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione?
The InChIKey is SIUGQQMOYSVTAT-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,15,18H,8H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of (2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione?
(2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione has a molecular weight of 244.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 163188376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).