(4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C20H32O2 — CID 129316698

IUPAC(4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESC=C[C@](C)(O)CC[C@@]1(C)C(C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]21
InChIInChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3/t14?,17-,18+,19+,20+/m1/s1
InChIKeyKARUSPOBGJZEMI-VZSHPWBOSA-N
MW304.47 g/mol
LogP4.68
Rot. Bonds4

About (4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 129316698) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID129316698
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESC=C[C@](C)(O)CC[C@@]1(C)C(C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]21
InChIInChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3/t14?,17-,18+,19+,20+/m1/s1
InChIKeyKARUSPOBGJZEMI-VZSHPWBOSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359358
ethyl (E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 11131790
5-[(1R,2S,4aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 91747317
4-[2-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162843032
4-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2-hydroxy-2-methylbutanal
CID 10827667
[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
CID 163061983
[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-2-hydroxybut-3-en-2-yl]-3,8,8a-trimethyl-6-oxospiro[2,3,4a,5-tetrahydro-1H-naphthalene-4,4'-oxolane]-3'-yl] acetate
CID 162879921
[(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate
CID 102128909
(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 10734211
(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
CID 95224840
[5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162888777
(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
CID 162939506

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 129316698) is (4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is C=C[C@](C)(O)CC[C@@]1(C)C(C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]21.
What is the InChIKey of (4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is KARUSPOBGJZEMI-VZSHPWBOSA-N. The full InChI is InChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3/t14?,17-,18+,19+,20+/m1/s1.
What are the key properties of (4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 304.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 129316698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).