[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate

C28H33ClO6 — CID 72945882

IUPAC[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate
SMILESCC1=C[C@@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)cccc1Cl)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H33ClO6/c1-13-7-6-8-19(29)20(13)25(33)35-24-14(2)11-27-15(3)9-18-21(26(18,4)5)17(23(27)32)10-16(12-30)22(31)28(24,27)34/h6-8,10-11,15,17-18,21-22,24,30-31,34H,9,12H2,1-5H3/t15-,17+,18-,21+,22-,24+,27-,28+/m1/s1
InChIKeyOPNQZGLIFZOFCT-UZESCUOOSA-N
MW501.02 g/mol
LogP3.64
Rot. Bonds3

About [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate

[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate (PubChem CID 72945882) has the molecular formula C28H33ClO6 and a molecular weight of 501.02 g/mol. Its IUPAC name is [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate.

Molecular Properties

Compound Name[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate
PubChem CID72945882
Molecular FormulaC28H33ClO6
Molecular Weight501.02 g/mol
Exact Mass500.20
IUPAC Name[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate
SMILESCC1=C[C@@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)cccc1Cl)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H33ClO6/c1-13-7-6-8-19(29)20(13)25(33)35-24-14(2)11-27-15(3)9-18-21(26(18,4)5)17(23(27)32)10-16(12-30)22(31)28(24,27)34/h6-8,10-11,15,17-18,21-22,24,30-31,34H,9,12H2,1-5H3/t15-,17+,18-,21+,22-,24+,27-,28+/m1/s1
InChIKeyOPNQZGLIFZOFCT-UZESCUOOSA-N
XLogP3.64
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.02
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate?
The IUPAC name of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate (CID 72945882) is [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate.
What is the SMILES notation for [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate?
The canonical SMILES for [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate is CC1=C[C@@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)cccc1Cl)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate?
The InChIKey is OPNQZGLIFZOFCT-UZESCUOOSA-N. The full InChI is InChI=1S/C28H33ClO6/c1-13-7-6-8-19(29)20(13)25(33)35-24-14(2)11-27-15(3)9-18-21(26(18,4)5)17(23(27)32)10-16(12-30)22(31)28(24,27)34/h6-8,10-11,15,17-18,21-22,24,30-31,34H,9,12H2,1-5H3/t15-,17+,18-,21+,22-,24+,27-,28+/m1/s1.
What are the key properties of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate?
[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate has a molecular weight of 501.02 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate is sourced from PubChem (CID 72945882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).