(2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol

C20H32O — CID 15240863

IUPAC(2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol
SMILESC=C/C(C)=C/C(O)[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12
InChIInChI=1S/C20H32O/c1-7-14(2)13-18(21)20(6)16(4)11-12-19(5)15(3)9-8-10-17(19)20/h7,9,13,16-18,21H,1,8,10-12H2,2-6H3/b14-13+/t16-,17+,18?,19+,20+/m0/s1
InChIKeyMUGLAALXCGTVKT-VGZLHCLCSA-N
MW288.48 g/mol
LogP5.28
Rot. Bonds3

About (2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol

(2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol (PubChem CID 15240863) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol.

Molecular Properties

Compound Name(2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol
PubChem CID15240863
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol
SMILESC=C/C(C)=C/C(O)[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12
InChIInChI=1S/C20H32O/c1-7-14(2)13-18(21)20(6)16(4)11-12-19(5)15(3)9-8-10-17(19)20/h7,9,13,16-18,21H,1,8,10-12H2,2-6H3/b14-13+/t16-,17+,18?,19+,20+/m0/s1
InChIKeyMUGLAALXCGTVKT-VGZLHCLCSA-N
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol?
The IUPAC name of (2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol (CID 15240863) is (2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol.
What is the SMILES notation for (2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol?
The canonical SMILES for (2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol is C=C/C(C)=C/C(O)[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12.
What is the InChIKey of (2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol?
The InChIKey is MUGLAALXCGTVKT-VGZLHCLCSA-N. The full InChI is InChI=1S/C20H32O/c1-7-14(2)13-18(21)20(6)16(4)11-12-19(5)15(3)9-8-10-17(19)20/h7,9,13,16-18,21H,1,8,10-12H2,2-6H3/b14-13+/t16-,17+,18?,19+,20+/m0/s1.
What are the key properties of (2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol?
(2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol has a molecular weight of 288.48 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpenta-2,4-dien-1-ol is sourced from PubChem (CID 15240863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).