(1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione

C16H20O5 — CID 71455986

IUPAC(1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione
SMILESCOc1cc2c(cc1C)[C@](O)(C(C)C)C(=O)C(=O)[C@@]2(C)O
InChIInChI=1S/C16H20O5/c1-8(2)16(20)11-6-9(3)12(21-5)7-10(11)15(4,19)13(17)14(16)18/h6-8,19-20H,1-5H3/t15-,16+/m0/s1
InChIKeySSMLCQMNNLXFLS-JKSUJKDBSA-N
MW292.33 g/mol
LogP1.21
Rot. Bonds2

About (1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione

(1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione (PubChem CID 71455986) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione.

Molecular Properties

Compound Name(1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione
PubChem CID71455986
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione
SMILESCOc1cc2c(cc1C)[C@](O)(C(C)C)C(=O)C(=O)[C@@]2(C)O
InChIInChI=1S/C16H20O5/c1-8(2)16(20)11-6-9(3)12(21-5)7-10(11)15(4,19)13(17)14(16)18/h6-8,19-20H,1-5H3/t15-,16+/m0/s1
InChIKeySSMLCQMNNLXFLS-JKSUJKDBSA-N
XLogP1.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione?
The IUPAC name of (1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione (CID 71455986) is (1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione.
What is the SMILES notation for (1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione?
The canonical SMILES for (1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione is COc1cc2c(cc1C)[C@](O)(C(C)C)C(=O)C(=O)[C@@]2(C)O.
What is the InChIKey of (1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione?
The InChIKey is SSMLCQMNNLXFLS-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H20O5/c1-8(2)16(20)11-6-9(3)12(21-5)7-10(11)15(4,19)13(17)14(16)18/h6-8,19-20H,1-5H3/t15-,16+/m0/s1.
What are the key properties of (1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione?
(1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione has a molecular weight of 292.33 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,4-dihydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalene-2,3-dione is sourced from PubChem (CID 71455986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).