(Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

C25H38O4 — CID 162977262

IUPAC(Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC/C=C(/C)C(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C\C(=O)O)C(C)=CC[C@@H]12
InChIInChI=1S/C25H38O4/c1-7-18(3)23(28)29-16-24(5)13-8-14-25(6)20(19(4)10-12-21(24)25)11-9-17(2)15-22(26)27/h7,10,15,20-21H,8-9,11-14,16H2,1-6H3,(H,26,27)/b17-15-,18-7-/t20-,21-,24+,25+/m0/s1
InChIKeyBSBLTGZOARUDJS-HKKOIIDWSA-N
MW402.58 g/mol
LogP6.09
Rot. Bonds7

About (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

(Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 162977262) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID162977262
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC/C=C(/C)C(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C\C(=O)O)C(C)=CC[C@@H]12
InChIInChI=1S/C25H38O4/c1-7-18(3)23(28)29-16-24(5)13-8-14-25(6)20(19(4)10-12-21(24)25)11-9-17(2)15-22(26)27/h7,10,15,20-21H,8-9,11-14,16H2,1-6H3,(H,26,27)/b17-15-,18-7-/t20-,21-,24+,25+/m0/s1
InChIKeyBSBLTGZOARUDJS-HKKOIIDWSA-N
XLogP6.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (CID 162977262) is (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is C/C=C(/C)C(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C\C(=O)O)C(C)=CC[C@@H]12.
What is the InChIKey of (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is BSBLTGZOARUDJS-HKKOIIDWSA-N. The full InChI is InChI=1S/C25H38O4/c1-7-18(3)23(28)29-16-24(5)13-8-14-25(6)20(19(4)10-12-21(24)25)11-9-17(2)15-22(26)27/h7,10,15,20-21H,8-9,11-14,16H2,1-6H3,(H,26,27)/b17-15-,18-7-/t20-,21-,24+,25+/m0/s1.
What are the key properties of (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
(Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 402.58 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 162977262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).