(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one

C21H28O4 — CID 71447333

IUPAC(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)Oc3cc(O)c(O)cc3C(=O)C21
InChIInChI=1S/C21H28O4/c1-19(2)7-5-8-20(3)16(19)6-9-21(4)18(20)17(24)12-10-13(22)14(23)11-15(12)25-21/h10-11,16,18,22-23H,5-9H2,1-4H3/t16?,18?,20-,21+/m0/s1
InChIKeyUVKYMKMZOUXEAN-LNHIOMRXSA-N
MW344.45 g/mol
LogP4.67
Rot. Bonds

About (6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one

(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one (PubChem CID 71447333) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one.

Molecular Properties

Compound Name(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one
PubChem CID71447333
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)Oc3cc(O)c(O)cc3C(=O)C21
InChIInChI=1S/C21H28O4/c1-19(2)7-5-8-20(3)16(19)6-9-21(4)18(20)17(24)12-10-13(22)14(23)11-15(12)25-21/h10-11,16,18,22-23H,5-9H2,1-4H3/t16?,18?,20-,21+/m0/s1
InChIKeyUVKYMKMZOUXEAN-LNHIOMRXSA-N
XLogP4.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one?
The IUPAC name of (6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one (CID 71447333) is (6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one.
What is the SMILES notation for (6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one?
The canonical SMILES for (6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one is CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)Oc3cc(O)c(O)cc3C(=O)C21.
What is the InChIKey of (6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one?
The InChIKey is UVKYMKMZOUXEAN-LNHIOMRXSA-N. The full InChI is InChI=1S/C21H28O4/c1-19(2)7-5-8-20(3)16(19)6-9-21(4)18(20)17(24)12-10-13(22)14(23)11-15(12)25-21/h10-11,16,18,22-23H,5-9H2,1-4H3/t16?,18?,20-,21+/m0/s1.
What are the key properties of (6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one?
(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one has a molecular weight of 344.45 g/mol, XLogP of 4.67, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one is sourced from PubChem (CID 71447333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).