methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate

C21H32O4 — CID 10893440

IUPACmethyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12
InChIInChI=1S/C21H32O4/c1-20-10-9-14-12(13(20)7-8-17(20)24-3)5-6-15-18(19(23)25-4)16(22)11-21(14,15)2/h12-15,17-18H,5-11H2,1-4H3/t12-,13-,14-,15-,17-,18?,20-,21+/m0/s1
InChIKeyGFPFICBWGIOJGD-VLUFGHSFSA-N
MW348.48 g/mol
LogP3.62
Rot. Bonds2

About methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate

methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate (PubChem CID 10893440) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate
PubChem CID10893440
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12
InChIInChI=1S/C21H32O4/c1-20-10-9-14-12(13(20)7-8-17(20)24-3)5-6-15-18(19(23)25-4)16(22)11-21(14,15)2/h12-15,17-18H,5-11H2,1-4H3/t12-,13-,14-,15-,17-,18?,20-,21+/m0/s1
InChIKeyGFPFICBWGIOJGD-VLUFGHSFSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate?
The IUPAC name of methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate (CID 10893440) is methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate.
What is the SMILES notation for methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate?
The canonical SMILES for methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate is COC(=O)C1C(=O)C[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12.
What is the InChIKey of methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate?
The InChIKey is GFPFICBWGIOJGD-VLUFGHSFSA-N. The full InChI is InChI=1S/C21H32O4/c1-20-10-9-14-12(13(20)7-8-17(20)24-3)5-6-15-18(19(23)25-4)16(22)11-21(14,15)2/h12-15,17-18H,5-11H2,1-4H3/t12-,13-,14-,15-,17-,18?,20-,21+/m0/s1.
What are the key properties of methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate?
methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,3bS,5aS,6S,8aS,8bR,10aS)-6-methoxy-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]indene-1-carboxylate is sourced from PubChem (CID 10893440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).