[(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate

C22H32O6 — CID 14681668

IUPAC[(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate
SMILESCC(C)[C@]1(O)CC[C@]2(C)C[C@H](O)[C@@](C)(O)C[C@H](OC(=O)c3ccc(O)cc3)[C@H]21
InChIInChI=1S/C22H32O6/c1-13(2)22(27)10-9-20(3)12-17(24)21(4,26)11-16(18(20)22)28-19(25)14-5-7-15(23)8-6-14/h5-8,13,16-18,23-24,26-27H,9-12H2,1-4H3/t16-,17-,18+,20+,21-,22+/m0/s1
InChIKeyQCLJCHLNAUUSNX-DJNRTHQISA-N
MW392.49 g/mol
LogP2.63
Rot. Bonds3

About [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate

[(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate (PubChem CID 14681668) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate
PubChem CID14681668
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate
SMILESCC(C)[C@]1(O)CC[C@]2(C)C[C@H](O)[C@@](C)(O)C[C@H](OC(=O)c3ccc(O)cc3)[C@H]21
InChIInChI=1S/C22H32O6/c1-13(2)22(27)10-9-20(3)12-17(24)21(4,26)11-16(18(20)22)28-19(25)14-5-7-15(23)8-6-14/h5-8,13,16-18,23-24,26-27H,9-12H2,1-4H3/t16-,17-,18+,20+,21-,22+/m0/s1
InChIKeyQCLJCHLNAUUSNX-DJNRTHQISA-N
XLogP2.63
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate?
The IUPAC name of [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate (CID 14681668) is [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate?
The canonical SMILES for [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate is CC(C)[C@]1(O)CC[C@]2(C)C[C@H](O)[C@@](C)(O)C[C@H](OC(=O)c3ccc(O)cc3)[C@H]21.
What is the InChIKey of [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate?
The InChIKey is QCLJCHLNAUUSNX-DJNRTHQISA-N. The full InChI is InChI=1S/C22H32O6/c1-13(2)22(27)10-9-20(3)12-17(24)21(4,26)11-16(18(20)22)28-19(25)14-5-7-15(23)8-6-14/h5-8,13,16-18,23-24,26-27H,9-12H2,1-4H3/t16-,17-,18+,20+,21-,22+/m0/s1.
What are the key properties of [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate?
[(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate has a molecular weight of 392.49 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate is sourced from PubChem (CID 14681668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).