[(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

C25H34O5 — CID 121231384

IUPAC[(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
SMILESCC=C(C)C(=O)O[C@@H]1C(C)=C[C@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C25H34O5/c1-8-12(2)22(28)30-21-13(3)9-16-18-17(23(18,6)7)10-15(5)24(20(16)27)11-14(4)19(26)25(21,24)29/h8-9,11,15-19,21,26,29H,10H2,1-7H3/t15-,16-,17-,18+,19+,21-,24+,25-/m1/s1
InChIKeyZUBUEIIZXNXBTQ-FKIFSWEWSA-N
MW414.54 g/mol
LogP3.36
Rot. Bonds2

About [(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

[(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 (PubChem CID 121231384) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121231384
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name[(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
SMILESCC=C(C)C(=O)O[C@@H]1C(C)=C[C@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C25H34O5/c1-8-12(2)22(28)30-21-13(3)9-16-18-17(23(18,6)7)10-15(5)24(20(16)27)11-14(4)19(26)25(21,24)29/h8-9,11,15-19,21,26,29H,10H2,1-7H3/t15-,16-,17-,18+,19+,21-,24+,25-/m1/s1
InChIKeyZUBUEIIZXNXBTQ-FKIFSWEWSA-N
XLogP3.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
[(10S,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] (Z)-2-methylbut-2-enoate
CID 173381728
[(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-methylbut-2-enoate
CID 171320151
[(4S,5S,6R,10S,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] (Z)-2-methylbut-2-enoate
CID 154730629
[(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] (Z)-2-methylbut-2-enoate;methane
CID 159296526
[(1S,4S,5S,6R,9R,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] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
CID 161399907
(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
[(1R,4S,5S,6R,13S,14S,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (Z)-2-methylbut-2-enoate
CID 125181800
[(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,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
[(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
CID 46853933

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC=C(C)C(=O)O[C@@H]1C(C)=C[C@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of [(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?
The InChIKey is ZUBUEIIZXNXBTQ-FKIFSWEWSA-N. The full InChI is InChI=1S/C25H34O5/c1-8-12(2)22(28)30-21-13(3)9-16-18-17(23(18,6)7)10-15(5)24(20(16)27)11-14(4)19(26)25(21,24)29/h8-9,11,15-19,21,26,29H,10H2,1-7H3/t15-,16-,17-,18+,19+,21-,24+,25-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 414.54 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121231384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).