(5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione

C20H28O3 — CID 10267843

IUPAC(5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)C2=C1C(O)=C(C)C(=O)C2=O
InChIInChI=1S/C20H28O3/c1-11(2)7-6-8-12(3)15-10-9-13(4)16-17(15)18(21)14(5)19(22)20(16)23/h7,12-13,15,21H,6,8-10H2,1-5H3/t12-,13-,15+/m0/s1
InChIKeyVTQDFUAFFLHZBO-KCQAQPDRSA-N
MW316.44 g/mol
LogP4.70
Rot. Bonds4

About (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione

(5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione (PubChem CID 10267843) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione.

Molecular Properties

Compound Name(5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
PubChem CID10267843
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)C2=C1C(O)=C(C)C(=O)C2=O
InChIInChI=1S/C20H28O3/c1-11(2)7-6-8-12(3)15-10-9-13(4)16-17(15)18(21)14(5)19(22)20(16)23/h7,12-13,15,21H,6,8-10H2,1-5H3/t12-,13-,15+/m0/s1
InChIKeyVTQDFUAFFLHZBO-KCQAQPDRSA-N
XLogP4.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The IUPAC name of (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione (CID 10267843) is (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione.
What is the SMILES notation for (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The canonical SMILES for (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione is CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)C2=C1C(O)=C(C)C(=O)C2=O.
What is the InChIKey of (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The InChIKey is VTQDFUAFFLHZBO-KCQAQPDRSA-N. The full InChI is InChI=1S/C20H28O3/c1-11(2)7-6-8-12(3)15-10-9-13(4)16-17(15)18(21)14(5)19(22)20(16)23/h7,12-13,15,21H,6,8-10H2,1-5H3/t12-,13-,15+/m0/s1.
What are the key properties of (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione?
(5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione has a molecular weight of 316.44 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-4-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione is sourced from PubChem (CID 10267843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).