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

C20H36O — CID 91747317

IUPAC5-[(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
SMILESC=CC(C)(O)CC[C@@]1(C)C2CCCC(C)[C@]2(C)CC[C@@H]1C
InChIInChI=1S/C20H36O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,15-17,21H,1,8-14H2,2-6H3/t15?,16-,17?,18?,19-,20+/m0/s1
InChIKeyWGAQXMSWRQCBPC-AJXMQSQCSA-N
MW292.51 g/mol
LogP5.58
Rot. Bonds4

About 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

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 (PubChem CID 91747317) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID91747317
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name5-[(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
SMILESC=CC(C)(O)CC[C@@]1(C)C2CCCC(C)[C@]2(C)CC[C@@H]1C
InChIInChI=1S/C20H36O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,15-17,21H,1,8-14H2,2-6H3/t15?,16-,17?,18?,19-,20+/m0/s1
InChIKeyWGAQXMSWRQCBPC-AJXMQSQCSA-N
XLogP5.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 20598214
(3S)-5-[(1R,2S,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 91753171
6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 15628114
2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol
CID 53255344
2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 117072104
1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
CID 14705352
6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol
CID 163107799
3,6-dimethylocta-1,7-diene-3,6-diol
CID 57150044
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C)(O)CC[C@@]1(C)C2CCCC(C)[C@]2(C)CC[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is WGAQXMSWRQCBPC-AJXMQSQCSA-N. The full InChI is InChI=1S/C20H36O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,15-17,21H,1,8-14H2,2-6H3/t15?,16-,17?,18?,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 292.51 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91747317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).