3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol

C23H40O3 — CID 11783463

IUPAC3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
SMILESC[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CCCO)[C@]1(C)CCOC1CCCCO1
InChIInChI=1S/C23H40O3/c1-18-10-11-19-20(8-6-12-22(19,2)13-7-15-24)23(18,3)14-17-26-21-9-4-5-16-25-21/h11,18,20-21,24H,4-10,12-17H2,1-3H3/t18-,20-,21?,22+,23-/m1/s1
InChIKeyGVBUMURTWRGNGG-PHZUSGGMSA-N
MW364.57 g/mol
LogP5.47
Rot. Bonds7

About 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol

3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol (PubChem CID 11783463) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
PubChem CID11783463
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
SMILESC[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CCCO)[C@]1(C)CCOC1CCCCO1
InChIInChI=1S/C23H40O3/c1-18-10-11-19-20(8-6-12-22(19,2)13-7-15-24)23(18,3)14-17-26-21-9-4-5-16-25-21/h11,18,20-21,24H,4-10,12-17H2,1-3H3/t18-,20-,21?,22+,23-/m1/s1
InChIKeyGVBUMURTWRGNGG-PHZUSGGMSA-N
XLogP5.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol
CID 163009944
2-[(4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)oxy]oxane
CID 134971521
3-[4-[(tetrahydro-2H-pyran-2-yl)oxy]butyl]-2-methyl-2-cyclohexene-1-propanol
CID 53834536
2-[2-(2,6-Dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-1-yl)ethyl]-6-methoxyoxan-4-ol
CID 57127100
3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol
CID 57166201
5,9,11-Trimethyl-2-oxaspiro[5.5]undec-9-en-1-ol
CID 66600050
7,9-Dimethyl-2-oxaspiro[5.5]undec-8-en-1-ol
CID 66600327
4-Tert-butyl-1-methyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-ol
CID 121367167
(4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol
CID 129287642
4-[4-(5-Methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol
CID 138529181
5-(1,2,4b-Trimethyl-1,3,5,6,7,8,10,10a-octahydrophenanthren-2-yl)-5-ethyloxolan-2-ol
CID 142894730
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(oxan-2-yloxy)propan-1-ol
CID 153883072

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?
The IUPAC name of 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol (CID 11783463) is 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?
The canonical SMILES for 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol is C[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CCCO)[C@]1(C)CCOC1CCCCO1.
What is the InChIKey of 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?
The InChIKey is GVBUMURTWRGNGG-PHZUSGGMSA-N. The full InChI is InChI=1S/C23H40O3/c1-18-10-11-19-20(8-6-12-22(19,2)13-7-15-24)23(18,3)14-17-26-21-9-4-5-16-25-21/h11,18,20-21,24H,4-10,12-17H2,1-3H3/t18-,20-,21?,22+,23-/m1/s1.
What are the key properties of 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?
3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol has a molecular weight of 364.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol is sourced from PubChem (CID 11783463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).