(4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione

C10H14O4 — CID 10899593

IUPAC(4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
SMILESO=C1CCC(=O)[C@H]2C[C@H](O)[C@H](O)C[C@H]12
InChIInChI=1S/C10H14O4/c11-7-1-2-8(12)6-4-10(14)9(13)3-5(6)7/h5-6,9-10,13-14H,1-4H2/t5-,6-,9-,10+/m0/s1
InChIKeySDEYJHPERROOGA-AJSHEINVSA-N
MW198.22 g/mol
LogP-0.33
Rot. Bonds

About (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione

(4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione (PubChem CID 10899593) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
PubChem CID10899593
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
SMILESO=C1CCC(=O)[C@H]2C[C@H](O)[C@H](O)C[C@H]12
InChIInChI=1S/C10H14O4/c11-7-1-2-8(12)6-4-10(14)9(13)3-5(6)7/h5-6,9-10,13-14H,1-4H2/t5-,6-,9-,10+/m0/s1
InChIKeySDEYJHPERROOGA-AJSHEINVSA-N
XLogP-0.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione with MolForge

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Related Compounds

(1R,8R)-7-hydroxybicyclo[6.1.0]nonan-2-one
CID 102217241
trans-(1R,2R)-cyclopropane-1,2-diol
CID 59075452
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(1S,2S,4S,5S)-cyclohexane-1,2,4,5-tetrol
CID 10855621
(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one
CID 131160826
(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
CID 11830360
2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one
CID 79417161
(1R,4R,5R,6R,8R)-6-hydroxy-4,8-diphenylbicyclo[3.3.1]nonan-2-one
CID 10566591
bicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 143148645
2-(2-hydroxycycloheptyl)-4-methylcyclohexan-1-one
CID 79417938
5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
CID 72980494

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The IUPAC name of (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione (CID 10899593) is (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione is O=C1CCC(=O)[C@H]2C[C@H](O)[C@H](O)C[C@H]12.
What is the InChIKey of (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The InChIKey is SDEYJHPERROOGA-AJSHEINVSA-N. The full InChI is InChI=1S/C10H14O4/c11-7-1-2-8(12)6-4-10(14)9(13)3-5(6)7/h5-6,9-10,13-14H,1-4H2/t5-,6-,9-,10+/m0/s1.
What are the key properties of (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
(4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione has a molecular weight of 198.22 g/mol, XLogP of -0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7R,8aS)-6,7-dihydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione is sourced from PubChem (CID 10899593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).