(Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one

C18H28O2 — CID 23427522

IUPAC(Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one
SMILESCC(=O)/C=C(\O)[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C18H28O2/c1-12-7-8-15-17(3,4)9-6-10-18(15,5)16(12)14(20)11-13(2)19/h7,11,15-16,20H,6,8-10H2,1-5H3/b14-11-/t15-,16+,18-/m0/s1
InChIKeyIYOMABBTSBKXGO-ZFKKFQQRSA-N
MW276.42 g/mol
LogP4.82
Rot. Bonds2

About (Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one

(Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one (PubChem CID 23427522) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one
PubChem CID23427522
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one
SMILESCC(=O)/C=C(\O)[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C18H28O2/c1-12-7-8-15-17(3,4)9-6-10-18(15,5)16(12)14(20)11-13(2)19/h7,11,15-16,20H,6,8-10H2,1-5H3/b14-11-/t15-,16+,18-/m0/s1
InChIKeyIYOMABBTSBKXGO-ZFKKFQQRSA-N
XLogP4.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 101159544
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
(4aS,8S,8aS)-4,4,7,8a-tetramethyl-8-[(1E,3Z)-3-methylpenta-1,3-dienyl]-1,2,3,4a,5,8-hexahydronaphthalene
CID 15139543
(1S,8aS)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 50908573
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268
[(2S)-3-acetyloxy-2-hydroxypropyl] (1R,4aR,4bS,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
CID 101025385
(1R,4aS,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 100958597
(1R,8aS)-5,5,8a-trimethyl-2-[(E)-2-methyl-3-oxobut-1-enyl]-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 159173672
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one (CID 23427522) is (Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one is CC(=O)/C=C(\O)[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one?
The InChIKey is IYOMABBTSBKXGO-ZFKKFQQRSA-N. The full InChI is InChI=1S/C18H28O2/c1-12-7-8-15-17(3,4)9-6-10-18(15,5)16(12)14(20)11-13(2)19/h7,11,15-16,20H,6,8-10H2,1-5H3/b14-11-/t15-,16+,18-/m0/s1.
What are the key properties of (Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one?
(Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one has a molecular weight of 276.42 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 23427522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).