(1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

C27H40O7 — CID 139589490

IUPAC(1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC=C(C(OC)OC)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C\C(C)CCCC)CC[C@@H]2C(=O)O
InChIInChI=1S/C27H40O7/c1-8-9-10-16(2)13-17(3)25(31)34-23-12-11-20(24(29)30)27(5)15-19(22(28)14-21(23)27)18(4)26(32-6)33-7/h13-14,16,19-20,23,26H,4,8-12,15H2,1-3,5-7H3,(H,29,30)/b17-13-/t16?,19-,20+,23+,27+/m0/s1
InChIKeyVEUYHTJQTVNYEG-INVGCCSMSA-N
MW476.61 g/mol
LogP4.86
Rot. Bonds11

About (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

(1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 139589490) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID139589490
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name(1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC=C(C(OC)OC)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C\C(C)CCCC)CC[C@@H]2C(=O)O
InChIInChI=1S/C27H40O7/c1-8-9-10-16(2)13-17(3)25(31)34-23-12-11-20(24(29)30)27(5)15-19(22(28)14-21(23)27)18(4)26(32-6)33-7/h13-14,16,19-20,23,26H,4,8-12,15H2,1-3,5-7H3,(H,29,30)/b17-13-/t16?,19-,20+,23+,27+/m0/s1
InChIKeyVEUYHTJQTVNYEG-INVGCCSMSA-N
XLogP4.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid (CID 139589490) is (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid is C=C(C(OC)OC)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C\C(C)CCCC)CC[C@@H]2C(=O)O.
What is the InChIKey of (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is VEUYHTJQTVNYEG-INVGCCSMSA-N. The full InChI is InChI=1S/C27H40O7/c1-8-9-10-16(2)13-17(3)25(31)34-23-12-11-20(24(29)30)27(5)15-19(22(28)14-21(23)27)18(4)26(32-6)33-7/h13-14,16,19-20,23,26H,4,8-12,15H2,1-3,5-7H3,(H,29,30)/b17-13-/t16?,19-,20+,23+,27+/m0/s1.
What are the key properties of (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
(1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 476.61 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 139589490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).