4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol

C20H36O2 — CID 20598214

IUPAC4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
SMILESC=CC(C)(O)CCC1C(C)C(O)CC2C(C)(C)CCCC12C
InChIInChI=1S/C20H36O2/c1-7-19(5,22)12-9-15-14(2)16(21)13-17-18(3,4)10-8-11-20(15,17)6/h7,14-17,21-22H,1,8-13H2,2-6H3
InChIKeyPORNNBXSOQBTRB-UHFFFAOYSA-N
MW308.51 g/mol
LogP4.55
Rot. Bonds4

About 4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol

4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol (PubChem CID 20598214) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
PubChem CID20598214
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
SMILESC=CC(C)(O)CCC1C(C)C(O)CC2C(C)(C)CCCC12C
InChIInChI=1S/C20H36O2/c1-7-19(5,22)12-9-15-14(2)16(21)13-17-18(3,4)10-8-11-20(15,17)6/h7,14-17,21-22H,1,8-13H2,2-6H3
InChIKeyPORNNBXSOQBTRB-UHFFFAOYSA-N
XLogP4.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 91747131
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
(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-ol
CID 11358693
3,4,4a,8,8-pentamethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 71336816
(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
CID 58725484
(1S,2S,4aS,8aS)-1-[(2S)-2-hydroxy-2-methylbut-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 40557053
[4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 163002492
(2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine
CID 90290066
(1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
CID 163011909
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
The IUPAC name of 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) is 4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for 4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
The canonical SMILES for 4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol is C=CC(C)(O)CCC1C(C)C(O)CC2C(C)(C)CCCC12C.
What is the InChIKey of 4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
The InChIKey is PORNNBXSOQBTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-7-19(5,22)12-9-15-14(2)16(21)13-17-18(3,4)10-8-11-20(15,17)6/h7,14-17,21-22H,1,8-13H2,2-6H3.
What are the key properties of 4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol has a molecular weight of 308.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 20598214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).