(E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one

C22H36O2 — CID 139430795

IUPAC(E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one
SMILESCC1=C(C(=O)/C(C)=C(\C)C(C)C)[C@@]2(C)CCCC(C)(C)C2C(O)C1
InChIInChI=1S/C22H36O2/c1-13(2)15(4)16(5)19(24)18-14(3)12-17(23)20-21(6,7)10-9-11-22(18,20)8/h13,17,20,23H,9-12H2,1-8H3/b16-15+/t17?,20?,22-/m1/s1
InChIKeyMACWRYMYTISCGO-QDRHEGGNSA-N
MW332.53 g/mol
LogP5.46
Rot. Bonds3

About (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one

(E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one (PubChem CID 139430795) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one
PubChem CID139430795
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one
SMILESCC1=C(C(=O)/C(C)=C(\C)C(C)C)[C@@]2(C)CCCC(C)(C)C2C(O)C1
InChIInChI=1S/C22H36O2/c1-13(2)15(4)16(5)19(24)18-14(3)12-17(23)20-21(6,7)10-9-11-22(18,20)8/h13,17,20,23H,9-12H2,1-8H3/b16-15+/t17?,20?,22-/m1/s1
InChIKeyMACWRYMYTISCGO-QDRHEGGNSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one with MolForge

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Related Compounds

4-(methoxymethyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-ol
CID 163124840
(4bR,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-ol
CID 171669718
(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol
CID 52912457
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
(3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 124810987
(4aS,10aS)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 11771477
[(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate
CID 25019752
4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde
CID 163112679
(4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101029127
(4aS,10aS)-5,6-dihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 132564323
10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162821266
(4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101159547

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one?
The IUPAC name of (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one (CID 139430795) is (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one?
The canonical SMILES for (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one is CC1=C(C(=O)/C(C)=C(\C)C(C)C)[C@@]2(C)CCCC(C)(C)C2C(O)C1.
What is the InChIKey of (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one?
The InChIKey is MACWRYMYTISCGO-QDRHEGGNSA-N. The full InChI is InChI=1S/C22H36O2/c1-13(2)15(4)16(5)19(24)18-14(3)12-17(23)20-21(6,7)10-9-11-22(18,20)8/h13,17,20,23H,9-12H2,1-8H3/b16-15+/t17?,20?,22-/m1/s1.
What are the key properties of (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one?
(E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one has a molecular weight of 332.53 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one is sourced from PubChem (CID 139430795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).