(1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

C20H28O2 — CID 122463824

IUPAC(1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@@H](O)[C@H]3C1)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C20H28O2/c1-10-6-13-16-14(19(16,4)5)8-12(3)20(18(13)22)9-11(2)17(21)15(20)7-10/h6,9,12-17,21H,7-8H2,1-5H3/t12-,13+,14-,15-,16+,17-,20-/m1/s1
InChIKeyNUAAYGFBOMVCOK-FSQDRKEKSA-N
MW300.44 g/mol
LogP3.76
Rot. Bonds

About (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

(1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (PubChem CID 122463824) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.

Molecular Properties

Compound Name(1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
PubChem CID122463824
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@@H](O)[C@H]3C1)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C20H28O2/c1-10-6-13-16-14(19(16,4)5)8-12(3)20(18(13)22)9-11(2)17(21)15(20)7-10/h6,9,12-17,21H,7-8H2,1-5H3/t12-,13+,14-,15-,16+,17-,20-/m1/s1
InChIKeyNUAAYGFBOMVCOK-FSQDRKEKSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one with MolForge

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Related Compounds

Ingenol
CID 442042
Multifidenol
CID 57399656
20-Deoxyingenol
CID 11290503
4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 3719
(4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 44369473
4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.0<1,5>.0<10,12>]pentadeca-2,7-dien-15-one
CID 463008
13-Hydroxyingenol
CID 59053144
16-Hydroxyingenol
CID 119057278
5,5a,6-Trihydroxy-1,4-bis(hydroxymethyl)-1,7,9-trimethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one
CID 3085012
(1S,3R,5R,7S,10S,11Z,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one
CID 56928419
Scedogiine A
CID 156581332
Scedogiine B
CID 156581333

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The IUPAC name of (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (CID 122463824) is (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.
What is the SMILES notation for (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The canonical SMILES for (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is CC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@@H](O)[C@H]3C1)[C@H](C)C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The InChIKey is NUAAYGFBOMVCOK-FSQDRKEKSA-N. The full InChI is InChI=1S/C20H28O2/c1-10-6-13-16-14(19(16,4)5)8-12(3)20(18(13)22)9-11(2)17(21)15(20)7-10/h6,9,12-17,21H,7-8H2,1-5H3/t12-,13+,14-,15-,16+,17-,20-/m1/s1.
What are the key properties of (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
(1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one has a molecular weight of 300.44 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9S,10R,12R,14R)-4-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is sourced from PubChem (CID 122463824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).