(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid

C20H34O4 — CID 177458657

IUPAC(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC/C(=C\C(=O)O)CC[C@H]1[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C20H34O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h12,14-16,21,24H,6-11H2,1-5H3,(H,22,23)/b13-12+/t14-,15+,16-,19-,20+/m1/s1
InChIKeyYSIVERHSGIJYEX-GKWVANCLSA-N
MW338.49 g/mol
LogP3.76
Rot. Bonds4

About (E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid

(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 177458657) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID177458657
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC/C(=C\C(=O)O)CC[C@H]1[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C20H34O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h12,14-16,21,24H,6-11H2,1-5H3,(H,22,23)/b13-12+/t14-,15+,16-,19-,20+/m1/s1
InChIKeyYSIVERHSGIJYEX-GKWVANCLSA-N
XLogP3.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 163000717
(1S,2R,4aS,6S,8aS)-6-bromo-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162908153
1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
CID 14705352
(1S,2S,4aS,5R,8aR)-5-(hydroxymethyl)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346506
(1R,8aS)-2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-3-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118288330
5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162816441
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate
CID 14355062
(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide
CID 154635122
5-(5-hydroxy-3-methylpent-3-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162935305
5-(6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid
CID 162991598

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid (CID 177458657) is (E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid is C/C(=C\C(=O)O)CC[C@H]1[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC[C@]1(C)O.
What is the InChIKey of (E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is YSIVERHSGIJYEX-GKWVANCLSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h12,14-16,21,24H,6-11H2,1-5H3,(H,22,23)/b13-12+/t14-,15+,16-,19-,20+/m1/s1.
What are the key properties of (E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 338.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 177458657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).