1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C20H36O3 — CID 4675091

IUPAC1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCCC2(C)C1CCC(C)(O)C2CCC1(C)OC1CO
InChIInChI=1S/C20H36O3/c1-17(2)9-6-10-18(3)14(17)7-11-19(4,22)15(18)8-12-20(5)16(13-21)23-20/h14-16,21-22H,6-13H2,1-5H3
InChIKeyOBTPTSJLBHGWKN-UHFFFAOYSA-N
MW324.50 g/mol
LogP3.91
Rot. Bonds4

About 1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 4675091) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is 1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID4675091
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Name1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCCC2(C)C1CCC(C)(O)C2CCC1(C)OC1CO
InChIInChI=1S/C20H36O3/c1-17(2)9-6-10-18(3)14(17)7-11-19(4,22)15(18)8-12-20(5)16(13-21)23-20/h14-16,21-22H,6-13H2,1-5H3
InChIKeyOBTPTSJLBHGWKN-UHFFFAOYSA-N
XLogP3.91
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
[(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol
CID 162987726
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537
(1R,8aS)-2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-3-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118288330
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91747195
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of 1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 4675091) is 1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for 1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for 1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC1(C)CCCC2(C)C1CCC(C)(O)C2CCC1(C)OC1CO.
What is the InChIKey of 1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is OBTPTSJLBHGWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-17(2)9-6-10-18(3)14(17)7-11-19(4,22)15(18)8-12-20(5)16(13-21)23-20/h14-16,21-22H,6-13H2,1-5H3.
What are the key properties of 1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 324.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 4675091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).