methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate

C33H50O6 — CID 11994696

IUPACmethyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12CCC(C)=C(C(=O)C[C@]34O[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]1CC(C)(C)CC2
InChIInChI=1S/C33H50O6/c1-20-10-15-32(27(36)37-9)17-16-28(3,4)18-22(32)26(20)23(35)19-33-30(7)13-12-25(38-21(2)34)29(5,6)24(30)11-14-31(33,8)39-33/h22,24-25H,10-19H2,1-9H3/t22-,24-,25-,30-,31-,32+,33+/m0/s1
InChIKeyKFZPPBSEYAKKKP-CSKRCBBCSA-N
MW542.76 g/mol
LogP6.74
Rot. Bonds5

About methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate

methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate (PubChem CID 11994696) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate
PubChem CID11994696
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Namemethyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12CCC(C)=C(C(=O)C[C@]34O[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]1CC(C)(C)CC2
InChIInChI=1S/C33H50O6/c1-20-10-15-32(27(36)37-9)17-16-28(3,4)18-22(32)26(20)23(35)19-33-30(7)13-12-25(38-21(2)34)29(5,6)24(30)11-14-31(33,8)39-33/h22,24-25H,10-19H2,1-9H3/t22-,24-,25-,30-,31-,32+,33+/m0/s1
InChIKeyKFZPPBSEYAKKKP-CSKRCBBCSA-N
XLogP6.74
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11124097
methyl (4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylate
CID 10874898
methyl (4aS,6aR,6bR,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 146158388
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71650752
methyl (4aS,6aR,6aR,6bR,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate
CID 97305161
methyl (4aS,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 93077812
methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129460552
methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate
CID 14287171
methyl (1S,2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 44602522
methyl (1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 124904793
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 57397350

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate (CID 11994696) is methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate is COC(=O)[C@@]12CCC(C)=C(C(=O)C[C@]34O[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]1CC(C)(C)CC2.
What is the InChIKey of methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate?
The InChIKey is KFZPPBSEYAKKKP-CSKRCBBCSA-N. The full InChI is InChI=1S/C33H50O6/c1-20-10-15-32(27(36)37-9)17-16-28(3,4)18-22(32)26(20)23(35)19-33-30(7)13-12-25(38-21(2)34)29(5,6)24(30)11-14-31(33,8)39-33/h22,24-25H,10-19H2,1-9H3/t22-,24-,25-,30-,31-,32+,33+/m0/s1.
What are the key properties of methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate?
methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate has a molecular weight of 542.76 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aS)-8-[2-[(1aS,3aS,5S,7aS,7bR)-5-acetyloxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]acetyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 11994696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).