[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate

C29H42O5 — CID 159627995

IUPAC[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)[C@H]2CCCO2)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C29H42O5/c1-6-7-8-9-14-28(2,3)19-16-24(33-27(31)23-11-10-15-32-23)26-21-18-20(30)12-13-22(21)29(4,5)34-25(26)17-19/h16-17,21-23H,6-15,18H2,1-5H3/t21-,22-,23-/m1/s1
InChIKeyXGSUSWYXUCSZOM-DNVJHFABSA-N
MW470.65 g/mol
LogP6.64
Rot. Bonds8

About [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate

[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate (PubChem CID 159627995) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate
PubChem CID159627995
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)[C@H]2CCCO2)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C29H42O5/c1-6-7-8-9-14-28(2,3)19-16-24(33-27(31)23-11-10-15-32-23)26-21-18-20(30)12-13-22(21)29(4,5)34-25(26)17-19/h16-17,21-23H,6-15,18H2,1-5H3/t21-,22-,23-/m1/s1
InChIKeyXGSUSWYXUCSZOM-DNVJHFABSA-N
XLogP6.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate?
The IUPAC name of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate (CID 159627995) is [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate.
What is the SMILES notation for [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate?
The canonical SMILES for [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate is CCCCCCC(C)(C)c1cc(OC(=O)[C@H]2CCCO2)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21.
What is the InChIKey of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate?
The InChIKey is XGSUSWYXUCSZOM-DNVJHFABSA-N. The full InChI is InChI=1S/C29H42O5/c1-6-7-8-9-14-28(2,3)19-16-24(33-27(31)23-11-10-15-32-23)26-21-18-20(30)12-13-22(21)29(4,5)34-25(26)17-19/h16-17,21-23H,6-15,18H2,1-5H3/t21-,22-,23-/m1/s1.
What are the key properties of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate?
[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate has a molecular weight of 470.65 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 159627995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).