(1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one

C21H30O3 — CID 91225736

IUPAC(1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one
SMILESC[C@@H]1C[C@@]23C[C@H]1CC[C@@H]2[C@]12CC=C(C(=O)OC1)C(C)(C)[C@@H]2C[C@@H]3O
InChIInChI=1S/C21H30O3/c1-12-9-21-10-13(12)4-5-15(21)20-7-6-14(18(23)24-11-20)19(2,3)16(20)8-17(21)22/h6,12-13,15-17,22H,4-5,7-11H2,1-3H3/t12-,13-,15-,16+,17+,20+,21-/m1/s1
InChIKeyLVTMYLOINLKFCN-RCPKFINJSA-N
MW330.47 g/mol
LogP3.71
Rot. Bonds

About (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one

(1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one (PubChem CID 91225736) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one.

Molecular Properties

Compound Name(1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one
PubChem CID91225736
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one
SMILESC[C@@H]1C[C@@]23C[C@H]1CC[C@@H]2[C@]12CC=C(C(=O)OC1)C(C)(C)[C@@H]2C[C@@H]3O
InChIInChI=1S/C21H30O3/c1-12-9-21-10-13(12)4-5-15(21)20-7-6-14(18(23)24-11-20)19(2,3)16(20)8-17(21)22/h6,12-13,15-17,22H,4-5,7-11H2,1-3H3/t12-,13-,15-,16+,17+,20+,21-/m1/s1
InChIKeyLVTMYLOINLKFCN-RCPKFINJSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one?
The IUPAC name of (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one (CID 91225736) is (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one.
What is the SMILES notation for (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one?
The canonical SMILES for (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one is C[C@@H]1C[C@@]23C[C@H]1CC[C@@H]2[C@]12CC=C(C(=O)OC1)C(C)(C)[C@@H]2C[C@@H]3O.
What is the InChIKey of (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one?
The InChIKey is LVTMYLOINLKFCN-RCPKFINJSA-N. The full InChI is InChI=1S/C21H30O3/c1-12-9-21-10-13(12)4-5-15(21)20-7-6-14(18(23)24-11-20)19(2,3)16(20)8-17(21)22/h6,12-13,15-17,22H,4-5,7-11H2,1-3H3/t12-,13-,15-,16+,17+,20+,21-/m1/s1.
What are the key properties of (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one?
(1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one has a molecular weight of 330.47 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,8R,9S,11S)-9-hydroxy-6,12,12-trimethyl-15-oxapentacyclo[11.3.2.15,8.01,11.02,8]nonadec-13(18)-en-14-one is sourced from PubChem (CID 91225736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).