(6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol

C17H16O6 — CID 177117831

IUPAC(6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol
SMILESCC1(O)c2cc(O)c(O)cc2[C@@H]2c3ccc(O)cc3OC[C@@]21O
InChIInChI=1S/C17H16O6/c1-16(21)11-6-13(20)12(19)5-10(11)15-9-3-2-8(18)4-14(9)23-7-17(15,16)22/h2-6,15,18-22H,7H2,1H3/t15-,16?,17+/m0/s1
InChIKeySDRDFLAQTYYNBF-RPCGPGEBSA-N
MW316.31 g/mol
LogP1.28
Rot. Bonds

About (6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol

(6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol (PubChem CID 177117831) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol.

Molecular Properties

Compound Name(6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol
PubChem CID177117831
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol
SMILESCC1(O)c2cc(O)c(O)cc2[C@@H]2c3ccc(O)cc3OC[C@@]21O
InChIInChI=1S/C17H16O6/c1-16(21)11-6-13(20)12(19)5-10(11)15-9-3-2-8(18)4-14(9)23-7-17(15,16)22/h2-6,15,18-22H,7H2,1H3/t15-,16?,17+/m0/s1
InChIKeySDRDFLAQTYYNBF-RPCGPGEBSA-N
XLogP1.28
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 (6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol?
The IUPAC name of (6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol (CID 177117831) is (6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol.
What is the SMILES notation for (6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol?
The canonical SMILES for (6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol is CC1(O)c2cc(O)c(O)cc2[C@@H]2c3ccc(O)cc3OC[C@@]21O.
What is the InChIKey of (6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol?
The InChIKey is SDRDFLAQTYYNBF-RPCGPGEBSA-N. The full InChI is InChI=1S/C17H16O6/c1-16(21)11-6-13(20)12(19)5-10(11)15-9-3-2-8(18)4-14(9)23-7-17(15,16)22/h2-6,15,18-22H,7H2,1H3/t15-,16?,17+/m0/s1.
What are the key properties of (6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol?
(6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol has a molecular weight of 316.31 g/mol, XLogP of 1.28, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol is sourced from PubChem (CID 177117831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).