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

C22H36O5 — CID 24899924

IUPAC(E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C/C(=O)O)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C22H36O5/c1-15(13-19(24)25)7-8-18-21(4)11-6-10-20(3,14-27-16(2)23)17(21)9-12-22(18,5)26/h13,17-18,26H,6-12,14H2,1-5H3,(H,24,25)/b15-13+/t17-,18+,20-,21-,22+/m0/s1
InChIKeyISGZIAHLYCQZFM-DJKOWVEXSA-N
MW380.53 g/mol
LogP4.33
Rot. Bonds6

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

(E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 24899924) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID24899924
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C/C(=O)O)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C22H36O5/c1-15(13-19(24)25)7-8-18-21(4)11-6-10-20(3,14-27-16(2)23)17(21)9-12-22(18,5)26/h13,17-18,26H,6-12,14H2,1-5H3,(H,24,25)/b15-13+/t17-,18+,20-,21-,22+/m0/s1
InChIKeyISGZIAHLYCQZFM-DJKOWVEXSA-N
XLogP4.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid (CID 24899924) is (E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid is CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C/C(=O)O)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is ISGZIAHLYCQZFM-DJKOWVEXSA-N. The full InChI is InChI=1S/C22H36O5/c1-15(13-19(24)25)7-8-18-21(4)11-6-10-20(3,14-27-16(2)23)17(21)9-12-22(18,5)26/h13,17-18,26H,6-12,14H2,1-5H3,(H,24,25)/b15-13+/t17-,18+,20-,21-,22+/m0/s1.
What are the key properties of (E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
(E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,2R,4aR,5R,8aS)-5-(acetyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 24899924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).