(1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one

C20H30O2 — CID 140733781

IUPAC(1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
SMILESCC1=C[C@]23C(=O)[C@@H]([C@H](O)[C@H](C)C[C@@H]2C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C20H30O2/c1-10-6-13-7-11(2)17(21)15-16-14(19(16,4)5)8-12(3)20(13,9-10)18(15)22/h9,11-17,21H,6-8H2,1-5H3/t11-,12-,13+,14-,15-,16-,17-,20-/m1/s1
InChIKeyDGMGVNBXTQDDLS-HHSBEDEISA-N
MW302.46 g/mol
LogP3.84
Rot. Bonds

About (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one

(1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one (PubChem CID 140733781) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one.

Molecular Properties

Compound Name(1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
PubChem CID140733781
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
SMILESCC1=C[C@]23C(=O)[C@@H]([C@H](O)[C@H](C)C[C@@H]2C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C20H30O2/c1-10-6-13-7-11(2)17(21)15-16-14(19(16,4)5)8-12(3)20(13,9-10)18(15)22/h9,11-17,21H,6-8H2,1-5H3/t11-,12-,13+,14-,15-,16-,17-,20-/m1/s1
InChIKeyDGMGVNBXTQDDLS-HHSBEDEISA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one with MolForge

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Related Compounds

20-Deoxyingenol
CID 11290503
Pseuboydone A
CID 139202478
Pseuboydone B
CID 156581322
Scedogiine E
CID 156581336
20-deoxyingenol [M+H]+
CID 14890528
(1R,2S,5S,9S,10R,12R,14R)-2-hydroxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-7-en-15-one
CID 11414665
(1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 135067583
(1R,2R,4R,5R,9S,10R,12R,14R)-2-hydroxy-4,7,11,11,14-pentamethyltetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one
CID 162418275
(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,9S,10R,12R,14R)-7-ethyl-4,5,6-trihydroxy-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 117634296
(4S,10R,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 117725234
(4S,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 117725261

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
The IUPAC name of (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one (CID 140733781) is (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one.
What is the SMILES notation for (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
The canonical SMILES for (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one is CC1=C[C@]23C(=O)[C@@H]([C@H](O)[C@H](C)C[C@@H]2C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
The InChIKey is DGMGVNBXTQDDLS-HHSBEDEISA-N. The full InChI is InChI=1S/C20H30O2/c1-10-6-13-7-11(2)17(21)15-16-14(19(16,4)5)8-12(3)20(13,9-10)18(15)22/h9,11-17,21H,6-8H2,1-5H3/t11-,12-,13+,14-,15-,16-,17-,20-/m1/s1.
What are the key properties of (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
(1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one has a molecular weight of 302.46 g/mol, XLogP of 3.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,8R,9R,10R,12R,14R)-8-hydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one is sourced from PubChem (CID 140733781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).