(4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione

C15H16O4 — CID 132989066

IUPAC(4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione
SMILESCC1(C)C[C@H](O)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1
InChIInChI=1S/C15H16O4/c1-15(2)7-10(16)11-12(17)8-5-3-4-6-9(8)13(18)14(11)19-15/h3-6,10-11,14,16H,7H2,1-2H3/t10-,11-,14+/m0/s1
InChIKeyDUTLQMKQGQDTDO-COPLHBTASA-N
MW260.29 g/mol
LogP1.61
Rot. Bonds

About (4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione

(4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione (PubChem CID 132989066) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione.

Molecular Properties

Compound Name(4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione
PubChem CID132989066
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione
SMILESCC1(C)C[C@H](O)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1
InChIInChI=1S/C15H16O4/c1-15(2)7-10(16)11-12(17)8-5-3-4-6-9(8)13(18)14(11)19-15/h3-6,10-11,14,16H,7H2,1-2H3/t10-,11-,14+/m0/s1
InChIKeyDUTLQMKQGQDTDO-COPLHBTASA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione?
The IUPAC name of (4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione (CID 132989066) is (4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione.
What is the SMILES notation for (4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione?
The canonical SMILES for (4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione is CC1(C)C[C@H](O)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1.
What is the InChIKey of (4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione?
The InChIKey is DUTLQMKQGQDTDO-COPLHBTASA-N. The full InChI is InChI=1S/C15H16O4/c1-15(2)7-10(16)11-12(17)8-5-3-4-6-9(8)13(18)14(11)19-15/h3-6,10-11,14,16H,7H2,1-2H3/t10-,11-,14+/m0/s1.
What are the key properties of (4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione?
(4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione has a molecular weight of 260.29 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione is sourced from PubChem (CID 132989066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).