2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid

C17H20O5 — CID 121283207

IUPAC2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid
SMILESCC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C17H20O5/c1-17(2)12-4-3-10(18)8-11(12)16-13(19)5-9(7-15(20)21)6-14(16)22-17/h5-6,11-12,19H,3-4,7-8H2,1-2H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyQYIUICISCRWYPD-VXGBXAGGSA-N
MW304.34 g/mol
LogP2.64
Rot. Bonds2

About 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid

2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid (PubChem CID 121283207) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid
PubChem CID121283207
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid
SMILESCC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C17H20O5/c1-17(2)12-4-3-10(18)8-11(12)16-13(19)5-9(7-15(20)21)6-14(16)22-17/h5-6,11-12,19H,3-4,7-8H2,1-2H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyQYIUICISCRWYPD-VXGBXAGGSA-N
XLogP2.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid?
The IUPAC name of 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid (CID 121283207) is 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid?
The canonical SMILES for 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid is CC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2CC(=O)CC[C@H]21.
What is the InChIKey of 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid?
The InChIKey is QYIUICISCRWYPD-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H20O5/c1-17(2)12-4-3-10(18)8-11(12)16-13(19)5-9(7-15(20)21)6-14(16)22-17/h5-6,11-12,19H,3-4,7-8H2,1-2H3,(H,20,21)/t11-,12-/m1/s1.
What are the key properties of 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid?
2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid has a molecular weight of 304.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid is sourced from PubChem (CID 121283207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).