(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol

C20H34O2 — CID 38357780

IUPAC(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
SMILESC/C(=C\CO)CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]12
InChIInChI=1S/C20H34O2/c1-15(10-13-21)8-11-19(3)16(2)9-12-20(4)17(14-22)6-5-7-18(19)20/h6,10,16,18,21-22H,5,7-9,11-14H2,1-4H3/b15-10+/t16-,18-,19+,20+/m0/s1
InChIKeySJUBVOUDCYDWFH-YPYFICEKSA-N
MW306.49 g/mol
LogP4.48
Rot. Bonds5

About (E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol

(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol (PubChem CID 38357780) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
PubChem CID38357780
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
SMILESC/C(=C\CO)CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]12
InChIInChI=1S/C20H34O2/c1-15(10-13-21)8-11-19(3)16(2)9-12-20(4)17(14-22)6-5-7-18(19)20/h6,10,16,18,21-22H,5,7-9,11-14H2,1-4H3/b15-10+/t16-,18-,19+,20+/m0/s1
InChIKeySJUBVOUDCYDWFH-YPYFICEKSA-N
XLogP4.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.48
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

(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 171117854
5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 5371420
[3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
CID 163029409
[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 162907155
8-hydroxy-5-(5-hydroxy-3-methylpent-3-enyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 78409891
(E)-5-(4,5-dimethyl-7a-prop-1-en-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl)-3-methylpent-2-en-1-ol
CID 5375222
(4aR,5S,6R,8aR)-5-(2-carboxyethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 71355867
(3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
CID 163102320
(Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid
CID 38355618
(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
CID 38355689

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
The IUPAC name of (E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol (CID 38357780) is (E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol.
What is the SMILES notation for (E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
The canonical SMILES for (E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol is C/C(=C\CO)CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]12.
What is the InChIKey of (E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
The InChIKey is SJUBVOUDCYDWFH-YPYFICEKSA-N. The full InChI is InChI=1S/C20H34O2/c1-15(10-13-21)8-11-19(3)16(2)9-12-20(4)17(14-22)6-5-7-18(19)20/h6,10,16,18,21-22H,5,7-9,11-14H2,1-4H3/b15-10+/t16-,18-,19+,20+/m0/s1.
What are the key properties of (E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol has a molecular weight of 306.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol is sourced from PubChem (CID 38357780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).