(1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one

C20H32O3 — CID 135022305

IUPAC(1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one
SMILESCO[C@@H]1C[C@@H]2C[C@@]34CC[C@@H](C(C)(C)O)[C@]3(C)CC(=O)[C@@]4(C)[C@@H]2C1
InChIInChI=1S/C20H32O3/c1-17(2,22)15-6-7-20-10-12-8-13(23-5)9-14(12)19(20,4)16(21)11-18(15,20)3/h12-15,22H,6-11H2,1-5H3/t12-,13-,14-,15+,18+,19-,20+/m1/s1
InChIKeyHAHUFZVVKPSJQW-YQIQUQMZSA-N
MW320.47 g/mol
LogP3.58
Rot. Bonds2

About (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one

(1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one (PubChem CID 135022305) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one.

Molecular Properties

Compound Name(1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one
PubChem CID135022305
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one
SMILESCO[C@@H]1C[C@@H]2C[C@@]34CC[C@@H](C(C)(C)O)[C@]3(C)CC(=O)[C@@]4(C)[C@@H]2C1
InChIInChI=1S/C20H32O3/c1-17(2,22)15-6-7-20-10-12-8-13(23-5)9-14(12)19(20,4)16(21)11-18(15,20)3/h12-15,22H,6-11H2,1-5H3/t12-,13-,14-,15+,18+,19-,20+/m1/s1
InChIKeyHAHUFZVVKPSJQW-YQIQUQMZSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one?
The IUPAC name of (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one (CID 135022305) is (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one.
What is the SMILES notation for (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one?
The canonical SMILES for (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one is CO[C@@H]1C[C@@H]2C[C@@]34CC[C@@H](C(C)(C)O)[C@]3(C)CC(=O)[C@@]4(C)[C@@H]2C1.
What is the InChIKey of (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one?
The InChIKey is HAHUFZVVKPSJQW-YQIQUQMZSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(2,22)15-6-7-20-10-12-8-13(23-5)9-14(12)19(20,4)16(21)11-18(15,20)3/h12-15,22H,6-11H2,1-5H3/t12-,13-,14-,15+,18+,19-,20+/m1/s1.
What are the key properties of (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one?
(1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one has a molecular weight of 320.47 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,7R,8S,11S,12R)-12-(2-hydroxypropan-2-yl)-5-methoxy-8,11-dimethyltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one is sourced from PubChem (CID 135022305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).