methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate

C32H44O6 — CID 15479053

IUPACmethyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)C=C([C@@H]3CCCC4=C3C(=O)[C@@]3(C(=O)OC)[C@H](C)CC[C@@]3(C)[C@@H]4C)C(C)[C@]1(C)CC[C@H]2C
InChIInChI=1S/C32H44O6/c1-17-12-14-29(5)20(4)23(16-24(33)31(17,29)27(35)37-7)22-11-9-10-21-19(3)30(6)15-13-18(2)32(30,28(36)38-8)26(34)25(21)22/h16-20,22H,9-15H2,1-8H3/t17-,18-,19-,20?,22+,29+,30+,31-,32-/m1/s1
InChIKeyYHAMPUKPFZHPOZ-VSLAILPESA-N
MW524.70 g/mol
LogP5.64
Rot. Bonds3

About methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate

methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate (PubChem CID 15479053) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate
PubChem CID15479053
Molecular FormulaC32H44O6
Molecular Weight524.70 g/mol
Exact Mass524.31
IUPAC Namemethyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)C=C([C@@H]3CCCC4=C3C(=O)[C@@]3(C(=O)OC)[C@H](C)CC[C@@]3(C)[C@@H]4C)C(C)[C@]1(C)CC[C@H]2C
InChIInChI=1S/C32H44O6/c1-17-12-14-29(5)20(4)23(16-24(33)31(17,29)27(35)37-7)22-11-9-10-21-19(3)30(6)15-13-18(2)32(30,28(36)38-8)26(34)25(21)22/h16-20,22H,9-15H2,1-8H3/t17-,18-,19-,20?,22+,29+,30+,31-,32-/m1/s1
InChIKeyYHAMPUKPFZHPOZ-VSLAILPESA-N
XLogP5.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate?
The IUPAC name of methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate (CID 15479053) is methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate.
What is the SMILES notation for methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate?
The canonical SMILES for methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate is COC(=O)[C@@]12C(=O)C=C([C@@H]3CCCC4=C3C(=O)[C@@]3(C(=O)OC)[C@H](C)CC[C@@]3(C)[C@@H]4C)C(C)[C@]1(C)CC[C@H]2C.
What is the InChIKey of methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate?
The InChIKey is YHAMPUKPFZHPOZ-VSLAILPESA-N. The full InChI is InChI=1S/C32H44O6/c1-17-12-14-29(5)20(4)23(16-24(33)31(17,29)27(35)37-7)22-11-9-10-21-19(3)30(6)15-13-18(2)32(30,28(36)38-8)26(34)25(21)22/h16-20,22H,9-15H2,1-8H3/t17-,18-,19-,20?,22+,29+,30+,31-,32-/m1/s1.
What are the key properties of methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate?
methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate has a molecular weight of 524.70 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate is sourced from PubChem (CID 15479053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).