(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid

C24H38O3 — CID 58193192

IUPAC(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid
SMILESCCC(C)/C=C(\C)C1[C@@H](/C=C/C=C/C(=O)O)[C@H]2[C@@H](C[C@@H]1C)[C@@H](O)CC[C@@H]2C
InChIInChI=1S/C24H38O3/c1-6-15(2)13-17(4)23-18(5)14-20-21(25)12-11-16(3)24(20)19(23)9-7-8-10-22(26)27/h7-10,13,15-16,18-21,23-25H,6,11-12,14H2,1-5H3,(H,26,27)/b9-7+,10-8+,17-13+/t15?,16-,18-,19+,20-,21-,23?,24-/m0/s1
InChIKeyIYDWEWQBNURZFV-WLSJICGFSA-N
MW374.57 g/mol
LogP5.47
Rot. Bonds6

About (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid

(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid (PubChem CID 58193192) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid
PubChem CID58193192
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid
SMILESCCC(C)/C=C(\C)C1[C@@H](/C=C/C=C/C(=O)O)[C@H]2[C@@H](C[C@@H]1C)[C@@H](O)CC[C@@H]2C
InChIInChI=1S/C24H38O3/c1-6-15(2)13-17(4)23-18(5)14-20-21(25)12-11-16(3)24(20)19(23)9-7-8-10-22(26)27/h7-10,13,15-16,18-21,23-25H,6,11-12,14H2,1-5H3,(H,26,27)/b9-7+,10-8+,17-13+/t15?,16-,18-,19+,20-,21-,23?,24-/m0/s1
InChIKeyIYDWEWQBNURZFV-WLSJICGFSA-N
XLogP5.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid (CID 58193192) is (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid is CCC(C)/C=C(\C)C1[C@@H](/C=C/C=C/C(=O)O)[C@H]2[C@@H](C[C@@H]1C)[C@@H](O)CC[C@@H]2C.
What is the InChIKey of (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid?
The InChIKey is IYDWEWQBNURZFV-WLSJICGFSA-N. The full InChI is InChI=1S/C24H38O3/c1-6-15(2)13-17(4)23-18(5)14-20-21(25)12-11-16(3)24(20)19(23)9-7-8-10-22(26)27/h7-10,13,15-16,18-21,23-25H,6,11-12,14H2,1-5H3,(H,26,27)/b9-7+,10-8+,17-13+/t15?,16-,18-,19+,20-,21-,23?,24-/m0/s1.
What are the key properties of (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid has a molecular weight of 374.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 58193192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).