(1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one

C21H32O2 — CID 155539353

IUPAC(1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one
SMILESCC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CCCC(C)(C)C(=O)[C@@H]1C3
InChIInChI=1S/C21H32O2/c1-13-10-21-11-14(13)7-8-16(21)20(4)15(12-21)18(23)19(2,3)9-5-6-17(20)22/h10,14-17,22H,5-9,11-12H2,1-4H3/t14-,15+,16+,17+,20-,21-/m1/s1
InChIKeyVDNJKRMUWMVLRX-QBUOIHNDSA-N
MW316.49 g/mol
LogP4.52
Rot. Bonds

About (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one

(1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one (PubChem CID 155539353) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one.

Molecular Properties

Compound Name(1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one
PubChem CID155539353
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one
SMILESCC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CCCC(C)(C)C(=O)[C@@H]1C3
InChIInChI=1S/C21H32O2/c1-13-10-21-11-14(13)7-8-16(21)20(4)15(12-21)18(23)19(2,3)9-5-6-17(20)22/h10,14-17,22H,5-9,11-12H2,1-4H3/t14-,15+,16+,17+,20-,21-/m1/s1
InChIKeyVDNJKRMUWMVLRX-QBUOIHNDSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one?
The IUPAC name of (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one (CID 155539353) is (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one.
What is the SMILES notation for (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one?
The canonical SMILES for (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one is CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CCCC(C)(C)C(=O)[C@@H]1C3.
What is the InChIKey of (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one?
The InChIKey is VDNJKRMUWMVLRX-QBUOIHNDSA-N. The full InChI is InChI=1S/C21H32O2/c1-13-10-21-11-14(13)7-8-16(21)20(4)15(12-21)18(23)19(2,3)9-5-6-17(20)22/h10,14-17,22H,5-9,11-12H2,1-4H3/t14-,15+,16+,17+,20-,21-/m1/s1.
What are the key properties of (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one?
(1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one has a molecular weight of 316.49 g/mol, XLogP of 4.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one is sourced from PubChem (CID 155539353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).