2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid

C22H29BrO4 — CID 121283193

IUPAC2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(CCCBr)C(=O)O)cc1OC2(C)C
InChIInChI=1S/C22H29BrO4/c1-13-6-7-16-15(10-13)19-17(24)11-14(12-18(19)27-21(16,2)3)22(4,20(25)26)8-5-9-23/h6,11-12,15-16,24H,5,7-10H2,1-4H3,(H,25,26)/t15-,16-,22?/m1/s1
InChIKeyXJOHGHGHSGGURE-AXJGWOQESA-N
MW437.37 g/mol
LogP5.52
Rot. Bonds5

About 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid

2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid (PubChem CID 121283193) has the molecular formula C22H29BrO4 and a molecular weight of 437.37 g/mol. Its IUPAC name is 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid
PubChem CID121283193
Molecular FormulaC22H29BrO4
Molecular Weight437.37 g/mol
Exact Mass436.12
IUPAC Name2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(CCCBr)C(=O)O)cc1OC2(C)C
InChIInChI=1S/C22H29BrO4/c1-13-6-7-16-15(10-13)19-17(24)11-14(12-18(19)27-21(16,2)3)22(4,20(25)26)8-5-9-23/h6,11-12,15-16,24H,5,7-10H2,1-4H3,(H,25,26)/t15-,16-,22?/m1/s1
InChIKeyXJOHGHGHSGGURE-AXJGWOQESA-N
XLogP5.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid?
The IUPAC name of 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid (CID 121283193) is 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid.
What is the SMILES notation for 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid?
The canonical SMILES for 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid is CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(CCCBr)C(=O)O)cc1OC2(C)C.
What is the InChIKey of 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid?
The InChIKey is XJOHGHGHSGGURE-AXJGWOQESA-N. The full InChI is InChI=1S/C22H29BrO4/c1-13-6-7-16-15(10-13)19-17(24)11-14(12-18(19)27-21(16,2)3)22(4,20(25)26)8-5-9-23/h6,11-12,15-16,24H,5,7-10H2,1-4H3,(H,25,26)/t15-,16-,22?/m1/s1.
What are the key properties of 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid?
2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid has a molecular weight of 437.37 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid is sourced from PubChem (CID 121283193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).