methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate

C23H36O4 — CID 23872148

IUPACmethyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate
SMILESC=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/C(=O)OC)COC(C)=O
InChIInChI=1S/C23H36O4/c1-16-8-11-20-22(3,4)12-7-13-23(20,5)19(16)10-9-18(14-21(25)26-6)15-27-17(2)24/h14,19-20H,1,7-13,15H2,2-6H3/b18-14-/t19-,20-,23+/m1/s1
InChIKeyFALZOOWSJAQSFX-OATHEDFASA-N
MW376.54 g/mol
LogP5.23
Rot. Bonds6

About methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate

methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate (PubChem CID 23872148) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate
PubChem CID23872148
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namemethyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate
SMILESC=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/C(=O)OC)COC(C)=O
InChIInChI=1S/C23H36O4/c1-16-8-11-20-22(3,4)12-7-13-23(20,5)19(16)10-9-18(14-21(25)26-6)15-27-17(2)24/h14,19-20H,1,7-13,15H2,2-6H3/b18-14-/t19-,20-,23+/m1/s1
InChIKeyFALZOOWSJAQSFX-OATHEDFASA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate?
The IUPAC name of methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate (CID 23872148) is methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate.
What is the SMILES notation for methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate?
The canonical SMILES for methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate is C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/C(=O)OC)COC(C)=O.
What is the InChIKey of methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate?
The InChIKey is FALZOOWSJAQSFX-OATHEDFASA-N. The full InChI is InChI=1S/C23H36O4/c1-16-8-11-20-22(3,4)12-7-13-23(20,5)19(16)10-9-18(14-21(25)26-6)15-27-17(2)24/h14,19-20H,1,7-13,15H2,2-6H3/b18-14-/t19-,20-,23+/m1/s1.
What are the key properties of methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate?
methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate has a molecular weight of 376.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate is sourced from PubChem (CID 23872148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).