(E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol

C22H38O3 — CID 162650113

IUPAC(E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
SMILESCOC(OC)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC=C(C)[C@@H]2CC/C(C)=C/CO
InChIInChI=1S/C22H38O3/c1-16(12-15-23)8-10-18-17(2)9-11-19-21(18,3)13-7-14-22(19,4)20(24-5)25-6/h9,12,18-20,23H,7-8,10-11,13-15H2,1-6H3/b16-12+/t18-,19+,21+,22-/m0/s1
InChIKeyXNTZCKXWOGVASS-KKIXBDIFSA-N
MW350.54 g/mol
LogP5.10
Rot. Bonds7

About (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol

(E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol (PubChem CID 162650113) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
PubChem CID162650113
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
SMILESCOC(OC)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC=C(C)[C@@H]2CC/C(C)=C/CO
InChIInChI=1S/C22H38O3/c1-16(12-15-23)8-10-18-17(2)9-11-19-21(18,3)13-7-14-22(19,4)20(24-5)25-6/h9,12,18-20,23H,7-8,10-11,13-15H2,1-6H3/b16-12+/t18-,19+,21+,22-/m0/s1
InChIKeyXNTZCKXWOGVASS-KKIXBDIFSA-N
XLogP5.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
The IUPAC name of (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol (CID 162650113) is (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol.
What is the SMILES notation for (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
The canonical SMILES for (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol is COC(OC)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC=C(C)[C@@H]2CC/C(C)=C/CO.
What is the InChIKey of (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
The InChIKey is XNTZCKXWOGVASS-KKIXBDIFSA-N. The full InChI is InChI=1S/C22H38O3/c1-16(12-15-23)8-10-18-17(2)9-11-19-21(18,3)13-7-14-22(19,4)20(24-5)25-6/h9,12,18-20,23H,7-8,10-11,13-15H2,1-6H3/b16-12+/t18-,19+,21+,22-/m0/s1.
What are the key properties of (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
(E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol has a molecular weight of 350.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol is sourced from PubChem (CID 162650113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).