(1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C24H32O8 — CID 71624251

IUPAC(1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)O)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C24H32O8/c1-13-6-9-19-23(4,11-10-20(32-15(3)26)24(19,5)22(28)29)17(13)8-7-16-18(31-14(2)25)12-30-21(16)27/h7,17-20H,1,6,8-12H2,2-5H3,(H,28,29)/b16-7+/t17-,18-,19+,20-,23+,24+/m1/s1
InChIKeyQFWYXLHFEAGTLC-IYJNERKHSA-N
MW448.51 g/mol
LogP3.20
Rot. Bonds5

About (1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 71624251) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is (1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID71624251
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name(1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)O)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C24H32O8/c1-13-6-9-19-23(4,11-10-20(32-15(3)26)24(19,5)22(28)29)17(13)8-7-16-18(31-14(2)25)12-30-21(16)27/h7,17-20H,1,6,8-12H2,2-5H3,(H,28,29)/b16-7+/t17-,18-,19+,20-,23+,24+/m1/s1
InChIKeyQFWYXLHFEAGTLC-IYJNERKHSA-N
XLogP3.20
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-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,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 71624251) is (1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)O)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O.
What is the InChIKey of (1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is QFWYXLHFEAGTLC-IYJNERKHSA-N. The full InChI is InChI=1S/C24H32O8/c1-13-6-9-19-23(4,11-10-20(32-15(3)26)24(19,5)22(28)29)17(13)8-7-16-18(31-14(2)25)12-30-21(16)27/h7,17-20H,1,6,8-12H2,2-5H3,(H,28,29)/b16-7+/t17-,18-,19+,20-,23+,24+/m1/s1.
What are the key properties of (1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 448.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 71624251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).