(Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one

C24H40O4 — CID 166444582

IUPAC(Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)/C=C\O
InChIInChI=1S/C24H40O4/c1-5-6-7-8-10-18(2)20-14-13-19-21(24(20,3)23(26)15-16-25)11-9-12-22(19)28-17-27-4/h13-16,18-22,25H,5-12,17H2,1-4H3/b16-15-/t18-,19+,20+,21-,22-,24-/m1/s1
InChIKeyAVHUDSKIDCGLRX-JUFYRTNOSA-N
MW392.58 g/mol
LogP5.83
Rot. Bonds11

About (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one

(Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one (PubChem CID 166444582) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one
PubChem CID166444582
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)/C=C\O
InChIInChI=1S/C24H40O4/c1-5-6-7-8-10-18(2)20-14-13-19-21(24(20,3)23(26)15-16-25)11-9-12-22(19)28-17-27-4/h13-16,18-22,25H,5-12,17H2,1-4H3/b16-15-/t18-,19+,20+,21-,22-,24-/m1/s1
InChIKeyAVHUDSKIDCGLRX-JUFYRTNOSA-N
XLogP5.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one 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 (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one?
The IUPAC name of (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one (CID 166444582) is (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one is CCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)/C=C\O.
What is the InChIKey of (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one?
The InChIKey is AVHUDSKIDCGLRX-JUFYRTNOSA-N. The full InChI is InChI=1S/C24H40O4/c1-5-6-7-8-10-18(2)20-14-13-19-21(24(20,3)23(26)15-16-25)11-9-12-22(19)28-17-27-4/h13-16,18-22,25H,5-12,17H2,1-4H3/b16-15-/t18-,19+,20+,21-,22-,24-/m1/s1.
What are the key properties of (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one?
(Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one has a molecular weight of 392.58 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 166444582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).