2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol

C25H38O8 — CID 156557991

IUPAC2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol
SMILESCCCCCC(O)C(c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21)(C(O)O)C(O)O
InChIInChI=1S/C25H38O8/c1-4-5-6-7-20(28)25(22(29)30,23(31)32)15-11-18(27)21-16-10-14(13-26)8-9-17(16)24(2,3)33-19(21)12-15/h8,11-12,16-17,20,22-23,26-32H,4-7,9-10,13H2,1-3H3/t16-,17-,20?/m0/s1
InChIKeyQNVMIGJFXIETEX-NBJLRHFZSA-N
MW466.57 g/mol
LogP1.78
Rot. Bonds9

About 2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol

2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol (PubChem CID 156557991) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol.

Molecular Properties

Compound Name2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol
PubChem CID156557991
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol
SMILESCCCCCC(O)C(c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21)(C(O)O)C(O)O
InChIInChI=1S/C25H38O8/c1-4-5-6-7-20(28)25(22(29)30,23(31)32)15-11-18(27)21-16-10-14(13-26)8-9-17(16)24(2,3)33-19(21)12-15/h8,11-12,16-17,20,22-23,26-32H,4-7,9-10,13H2,1-3H3/t16-,17-,20?/m0/s1
InChIKeyQNVMIGJFXIETEX-NBJLRHFZSA-N
XLogP1.78
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 51.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol?
The IUPAC name of 2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol (CID 156557991) is 2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol.
What is the SMILES notation for 2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol?
The canonical SMILES for 2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol is CCCCCC(O)C(c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21)(C(O)O)C(O)O.
What is the InChIKey of 2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol?
The InChIKey is QNVMIGJFXIETEX-NBJLRHFZSA-N. The full InChI is InChI=1S/C25H38O8/c1-4-5-6-7-20(28)25(22(29)30,23(31)32)15-11-18(27)21-16-10-14(13-26)8-9-17(16)24(2,3)33-19(21)12-15/h8,11-12,16-17,20,22-23,26-32H,4-7,9-10,13H2,1-3H3/t16-,17-,20?/m0/s1.
What are the key properties of 2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol?
2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol has a molecular weight of 466.57 g/mol, XLogP of 1.78, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aS,10aS)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-(1-hydroxyhexyl)propane-1,1,3,3-tetrol is sourced from PubChem (CID 156557991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).