(2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol

C19H32O2 — CID 5321053

IUPAC(2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol
SMILESC=C[C@](C)(O)CC1C(CO)=CCC2C(C)(C)CCCC12C
InChIInChI=1S/C19H32O2/c1-6-18(4,21)12-15-14(13-20)8-9-16-17(2,3)10-7-11-19(15,16)5/h6,8,15-16,20-21H,1,7,9-13H2,2-5H3/t15?,16?,18-,19?/m0/s1
InChIKeyYJLWCUHAERZZBY-VCCMTOOWSA-N
MW292.46 g/mol
LogP4.08
Rot. Bonds4

About (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol

(2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol (PubChem CID 5321053) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol
PubChem CID5321053
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol
SMILESC=C[C@](C)(O)CC1C(CO)=CCC2C(C)(C)CCCC12C
InChIInChI=1S/C19H32O2/c1-6-18(4,21)12-15-14(13-20)8-9-16-17(2,3)10-7-11-19(15,16)5/h6,8,15-16,20-21H,1,7,9-13H2,2-5H3/t15?,16?,18-,19?/m0/s1
InChIKeyYJLWCUHAERZZBY-VCCMTOOWSA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol?
The IUPAC name of (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol (CID 5321053) is (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol.
What is the SMILES notation for (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol?
The canonical SMILES for (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol is C=C[C@](C)(O)CC1C(CO)=CCC2C(C)(C)CCCC12C.
What is the InChIKey of (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol?
The InChIKey is YJLWCUHAERZZBY-VCCMTOOWSA-N. The full InChI is InChI=1S/C19H32O2/c1-6-18(4,21)12-15-14(13-20)8-9-16-17(2,3)10-7-11-19(15,16)5/h6,8,15-16,20-21H,1,7,9-13H2,2-5H3/t15?,16?,18-,19?/m0/s1.
What are the key properties of (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol?
(2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol has a molecular weight of 292.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 5321053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).