5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one

C20H26O4 — CID 163003849

IUPAC5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CC[C@@H]1C(C)=CC=C2C=C(C(C)C)C(O)=C(O)[C@]21O
InChIInChI=1S/C20H26O4/c1-11(2)15-10-14-7-6-13(5)16(8-9-17(21)12(3)4)20(14,24)19(23)18(15)22/h6-7,10-11,16,22-24H,3,8-9H2,1-2,4-5H3/t16-,20+/m1/s1
InChIKeyMJMYYKNIGJXDGR-UZLBHIALSA-N
MW330.42 g/mol
LogP4.07
Rot. Bonds5

About 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one

5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one (PubChem CID 163003849) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one
PubChem CID163003849
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CC[C@@H]1C(C)=CC=C2C=C(C(C)C)C(O)=C(O)[C@]21O
InChIInChI=1S/C20H26O4/c1-11(2)15-10-14-7-6-13(5)16(8-9-17(21)12(3)4)20(14,24)19(23)18(15)22/h6-7,10-11,16,22-24H,3,8-9H2,1-2,4-5H3/t16-,20+/m1/s1
InChIKeyMJMYYKNIGJXDGR-UZLBHIALSA-N
XLogP4.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one with MolForge

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

Launch Full Analysis

Related Compounds

5-Hydroxy-5-isopropyl-3,8-dimethyl-7,8-dihydronaphthalene-1,2,6-trione
CID 5275546
(5R,8R)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-7,8-dihydronaphthalene-1,2,6-trione
CID 10912308
Bca 8
CID 139583803
(1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one
CID 132524525
(1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one
CID 132524526
1-(7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl)-4-hydroxy-4-methylpentan-3-one
CID 15786258
(1Z,5S,12Z)-5-hydroxy-12-methyl-7-methylidene-3-propan-2-yltricyclo[7.5.1.05,15]pentadeca-1(14),2,9(15),12-tetraen-4-one
CID 162871303
1-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one
CID 162871380
1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one
CID 162871381
(4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
CID 162878552
(4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
CID 163049609
5-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one
CID 163188266

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one?
The IUPAC name of 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one (CID 163003849) is 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one?
The canonical SMILES for 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one is C=C(C)C(=O)CC[C@@H]1C(C)=CC=C2C=C(C(C)C)C(O)=C(O)[C@]21O.
What is the InChIKey of 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one?
The InChIKey is MJMYYKNIGJXDGR-UZLBHIALSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)15-10-14-7-6-13(5)16(8-9-17(21)12(3)4)20(14,24)19(23)18(15)22/h6-7,10-11,16,22-24H,3,8-9H2,1-2,4-5H3/t16-,20+/m1/s1.
What are the key properties of 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one?
5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one has a molecular weight of 330.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,8aR)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-2-methylpent-1-en-3-one is sourced from PubChem (CID 163003849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).