(1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one

C19H30O2 — CID 146167392

IUPAC(1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one
SMILESCC(C)[C@H]1CC[C@@H](C)[C@@H]2CC[C@@H](C)[C@]34O[C@H](CC13)C(=O)[C@H]24
InChIInChI=1S/C19H30O2/c1-10(2)13-7-5-11(3)14-8-6-12(4)19-15(13)9-16(21-19)18(20)17(14)19/h10-17H,5-9H2,1-4H3/t11-,12-,13-,14+,15?,16-,17+,19+/m1/s1
InChIKeyCKMMGCHVNOKXNO-YQFGGQROSA-N
MW290.45 g/mol
LogP4.08
Rot. Bonds1

About (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one

(1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one (PubChem CID 146167392) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one.

Molecular Properties

Compound Name(1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one
PubChem CID146167392
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one
SMILESCC(C)[C@H]1CC[C@@H](C)[C@@H]2CC[C@@H](C)[C@]34O[C@H](CC13)C(=O)[C@H]24
InChIInChI=1S/C19H30O2/c1-10(2)13-7-5-11(3)14-8-6-12(4)19-15(13)9-16(21-19)18(20)17(14)19/h10-17H,5-9H2,1-4H3/t11-,12-,13-,14+,15?,16-,17+,19+/m1/s1
InChIKeyCKMMGCHVNOKXNO-YQFGGQROSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one?
The IUPAC name of (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one (CID 146167392) is (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one.
What is the SMILES notation for (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one?
The canonical SMILES for (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one is CC(C)[C@H]1CC[C@@H](C)[C@@H]2CC[C@@H](C)[C@]34O[C@H](CC13)C(=O)[C@H]24.
What is the InChIKey of (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one?
The InChIKey is CKMMGCHVNOKXNO-YQFGGQROSA-N. The full InChI is InChI=1S/C19H30O2/c1-10(2)13-7-5-11(3)14-8-6-12(4)19-15(13)9-16(21-19)18(20)17(14)19/h10-17H,5-9H2,1-4H3/t11-,12-,13-,14+,15?,16-,17+,19+/m1/s1.
What are the key properties of (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one?
(1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one has a molecular weight of 290.45 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one is sourced from PubChem (CID 146167392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).