(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol

C20H34O2 — CID 73349247

IUPAC(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol
SMILESC/C(=C\CO)C[C@@H](O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C
InChIInChI=1S/C20H34O2/c1-14(10-12-21)13-18(22)20(5)15(2)8-9-16-17(20)7-6-11-19(16,3)4/h9-10,15,17-18,21-22H,6-8,11-13H2,1-5H3/b14-10+/t15-,17+,18-,20+/m1/s1
InChIKeySEAAVOBBSSTWMD-SUDDZMSFSA-N
MW306.49 g/mol
LogP4.47
Rot. Bonds4

About (E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol

(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol (PubChem CID 73349247) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol.

Molecular Properties

Compound Name(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol
PubChem CID73349247
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol
SMILESC/C(=C\CO)C[C@@H](O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C
InChIInChI=1S/C20H34O2/c1-14(10-12-21)13-18(22)20(5)15(2)8-9-16-17(20)7-6-11-19(16,3)4/h9-10,15,17-18,21-22H,6-8,11-13H2,1-5H3/b14-10+/t15-,17+,18-,20+/m1/s1
InChIKeySEAAVOBBSSTWMD-SUDDZMSFSA-N
XLogP4.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.47
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 (E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol?
The IUPAC name of (E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol (CID 73349247) is (E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol.
What is the SMILES notation for (E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol?
The canonical SMILES for (E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol is C/C(=C\CO)C[C@@H](O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C.
What is the InChIKey of (E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol?
The InChIKey is SEAAVOBBSSTWMD-SUDDZMSFSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(10-12-21)13-18(22)20(5)15(2)8-9-16-17(20)7-6-11-19(16,3)4/h9-10,15,17-18,21-22H,6-8,11-13H2,1-5H3/b14-10+/t15-,17+,18-,20+/m1/s1.
What are the key properties of (E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol?
(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol has a molecular weight of 306.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,5-diol is sourced from PubChem (CID 73349247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).