2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid

C20H26O5 — CID 118730078

IUPAC2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1[C@@H]2C=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C20H26O5/c1-6-10(2)20(24)25-17-8-11(3)14-9-16(21)12(4)7-15(14)18(17)13(5)19(22)23/h6-7,11,14-15,17-18H,5,8-9H2,1-4H3,(H,22,23)/b10-6-/t11-,14+,15+,17-,18-/m0/s1
InChIKeyAZWFUZCEUKISHH-YIQIVOLOSA-N
MW346.42 g/mol
LogP3.31
Rot. Bonds4

About 2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid

2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid (PubChem CID 118730078) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
PubChem CID118730078
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1[C@@H]2C=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C20H26O5/c1-6-10(2)20(24)25-17-8-11(3)14-9-16(21)12(4)7-15(14)18(17)13(5)19(22)23/h6-7,11,14-15,17-18H,5,8-9H2,1-4H3,(H,22,23)/b10-6-/t11-,14+,15+,17-,18-/m0/s1
InChIKeyAZWFUZCEUKISHH-YIQIVOLOSA-N
XLogP3.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid (CID 118730078) is 2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1[C@@H]2C=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@@H]1OC(=O)/C(C)=C\C.
What is the InChIKey of 2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid?
The InChIKey is AZWFUZCEUKISHH-YIQIVOLOSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-10(2)20(24)25-17-8-11(3)14-9-16(21)12(4)7-15(14)18(17)13(5)19(22)23/h6-7,11,14-15,17-18H,5,8-9H2,1-4H3,(H,22,23)/b10-6-/t11-,14+,15+,17-,18-/m0/s1.
What are the key properties of 2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid?
2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid has a molecular weight of 346.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4S,4aR,8aS)-4,7-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 118730078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).