7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one

C23H28O6 — CID 162951057

IUPAC7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one
SMILESC[C@@H]1[C@H](O)O[C@@]2(C)[C@@H](C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C23H28O6/c1-13-17(12-27-16-7-5-15-6-8-20(25)28-19(15)11-16)22(3)10-9-18(24)14(2)23(22,4)29-21(13)26/h5-8,11,13-14,17,21,26H,9-10,12H2,1-4H3/t13-,14-,17+,21+,22-,23-/m0/s1
InChIKeySGAGBYUEVHJQBY-OTQMHGQZSA-N
MW400.47 g/mol
LogP3.54
Rot. Bonds3

About 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one

7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one (PubChem CID 162951057) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one
PubChem CID162951057
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one
SMILESC[C@@H]1[C@H](O)O[C@@]2(C)[C@@H](C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C23H28O6/c1-13-17(12-27-16-7-5-15-6-8-20(25)28-19(15)11-16)22(3)10-9-18(24)14(2)23(22,4)29-21(13)26/h5-8,11,13-14,17,21,26H,9-10,12H2,1-4H3/t13-,14-,17+,21+,22-,23-/m0/s1
InChIKeySGAGBYUEVHJQBY-OTQMHGQZSA-N
XLogP3.54
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one (CID 162951057) is 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one is C[C@@H]1[C@H](O)O[C@@]2(C)[C@@H](C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one?
The InChIKey is SGAGBYUEVHJQBY-OTQMHGQZSA-N. The full InChI is InChI=1S/C23H28O6/c1-13-17(12-27-16-7-5-15-6-8-20(25)28-19(15)11-16)22(3)10-9-18(24)14(2)23(22,4)29-21(13)26/h5-8,11,13-14,17,21,26H,9-10,12H2,1-4H3/t13-,14-,17+,21+,22-,23-/m0/s1.
What are the key properties of 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one?
7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one has a molecular weight of 400.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 162951057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).