(4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one

C15H22O4 — CID 639678

IUPAC(4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
SMILESC=C1CCC[C@]2(C)C(=O)C=C(C(O)(CO)CO)C[C@@H]12
InChIInChI=1S/C15H22O4/c1-10-4-3-5-14(2)12(10)6-11(7-13(14)18)15(19,8-16)9-17/h7,12,16-17,19H,1,3-6,8-9H2,2H3/t12-,14-/m0/s1
InChIKeyPXBZMGHIEDYLOI-JSGCOSHPSA-N
MW266.34 g/mol
LogP0.96
Rot. Bonds3

About (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one

(4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one (PubChem CID 639678) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
PubChem CID639678
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
SMILESC=C1CCC[C@]2(C)C(=O)C=C(C(O)(CO)CO)C[C@@H]12
InChIInChI=1S/C15H22O4/c1-10-4-3-5-14(2)12(10)6-11(7-13(14)18)15(19,8-16)9-17/h7,12,16-17,19H,1,3-6,8-9H2,2H3/t12-,14-/m0/s1
InChIKeyPXBZMGHIEDYLOI-JSGCOSHPSA-N
XLogP0.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one with MolForge

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Related Compounds

Bisacurone
CID 14287397
9alpha,11-Dihydroxydrim-7-en-6-one
CID 14489281
Oxyphyllanene F
CID 57393408
Argutosine B
CID 46930873
Oxyphyllenone A
CID 10262534
4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one
CID 132519888
6alpha-Carissanol
CID 131751702
6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one
CID 14287395
(4S,4AR)-4-(Hydroxymethyl)-3,4A,8,8-tetramethyl-5,6,7,8A-tetrahydro-4H-naphthalen-1-one
CID 11241847
(3R)-4alpha,4aalpha-Dimethyl-3beta,6beta-dihydroxy-1,2,3,4,4a,5,6,7-octahydro-6alpha-isopropenylnaphthalen-7-one
CID 14543486
Oxyphyllenone B
CID 44310512
Nardosinanol C
CID 44448174

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one (CID 639678) is (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one is C=C1CCC[C@]2(C)C(=O)C=C(C(O)(CO)CO)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
The InChIKey is PXBZMGHIEDYLOI-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22O4/c1-10-4-3-5-14(2)12(10)6-11(7-13(14)18)15(19,8-16)9-17/h7,12,16-17,19H,1,3-6,8-9H2,2H3/t12-,14-/m0/s1.
What are the key properties of (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
(4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one has a molecular weight of 266.34 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 639678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).