[(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate

C27H32O5 — CID 102170523

IUPAC[(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
SMILESCC1=C[C@H]2C(=O)C3(C=C(C)[C@H](OC(=O)c4ccccc4)[C@@]3(O)[C@@H]1O)[C@H](C)CC1[C@H]2C1(C)C
InChIInChI=1S/C27H32O5/c1-14-11-18-20-19(25(20,4)5)12-16(3)26(22(18)29)13-15(2)23(27(26,31)21(14)28)32-24(30)17-9-7-6-8-10-17/h6-11,13,16,18-21,23,28,31H,12H2,1-5H3/t16-,18-,19?,20+,21-,23+,26?,27+/m1/s1
InChIKeyIPAOSRZLXCPVNC-ILFMYAGHSA-N
MW436.55 g/mol
LogP3.71
Rot. Bonds2

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

[(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate (PubChem CID 102170523) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate.

Molecular Properties

Compound Name[(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
PubChem CID102170523
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name[(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
SMILESCC1=C[C@H]2C(=O)C3(C=C(C)[C@H](OC(=O)c4ccccc4)[C@@]3(O)[C@@H]1O)[C@H](C)CC1[C@H]2C1(C)C
InChIInChI=1S/C27H32O5/c1-14-11-18-20-19(25(20,4)5)12-16(3)26(22(18)29)13-15(2)23(27(26,31)21(14)28)32-24(30)17-9-7-6-8-10-17/h6-11,13,16,18-21,23,28,31H,12H2,1-5H3/t16-,18-,19?,20+,21-,23+,26?,27+/m1/s1
InChIKeyIPAOSRZLXCPVNC-ILFMYAGHSA-N
XLogP3.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
CID 10435207
(5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) 2-methylbut-2-enoate
CID 77389706
(1R,4S,5S,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 125130935
(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 14890529
[(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate
CID 121231384
[(1S,4S,5S,6R,9S,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] 3-phenylthiophene-2-carboxylate
CID 173382925
[(4S,5S,6R,9S,10R,12R)-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] acetate
CID 130293813
[(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate
CID 130235161
[(1S,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-ethyl-6-fluorobenzoate
CID 158041058
[(1S,4S,5S,6R,9S,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] 1-methylindazole-3-carboxylate
CID 173382914
[(4S,5S,6R,9S,10R,12R)-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] 1-methylindazole-3-carboxylate
CID 130293672
[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
CID 58470972

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate?
The IUPAC name of [(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate (CID 102170523) is [(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate.
What is the SMILES notation for [(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate?
The canonical SMILES for [(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate is CC1=C[C@H]2C(=O)C3(C=C(C)[C@H](OC(=O)c4ccccc4)[C@@]3(O)[C@@H]1O)[C@H](C)CC1[C@H]2C1(C)C.
What is the InChIKey of [(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate?
The InChIKey is IPAOSRZLXCPVNC-ILFMYAGHSA-N. The full InChI is InChI=1S/C27H32O5/c1-14-11-18-20-19(25(20,4)5)12-16(3)26(22(18)29)13-15(2)23(27(26,31)21(14)28)32-24(30)17-9-7-6-8-10-17/h6-11,13,16,18-21,23,28,31H,12H2,1-5H3/t16-,18-,19?,20+,21-,23+,26?,27+/m1/s1.
What are the key properties of [(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate?
[(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate has a molecular weight of 436.55 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate is sourced from PubChem (CID 102170523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).