(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C21H33NO3 — CID 933776

IUPAC(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1CCCN(C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@@H](C)[C@@]45O[C@H]5[C@@H]32)C1
InChIInChI=1S/C21H33NO3/c1-13-6-5-9-22(11-13)12-15-17-16(24-19(15)23)10-20(3)8-4-7-14(2)21(20)18(17)25-21/h13-18H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18+,20+,21+/m1/s1
InChIKeyCSUXALKSMYDBAB-LBURSZIWSA-N
MW347.50 g/mol
LogP3.24
Rot. Bonds2

About (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 933776) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID933776
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1CCCN(C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@@H](C)[C@@]45O[C@H]5[C@@H]32)C1
InChIInChI=1S/C21H33NO3/c1-13-6-5-9-22(11-13)12-15-17-16(24-19(15)23)10-20(3)8-4-7-14(2)21(20)18(17)25-21/h13-18H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18+,20+,21+/m1/s1
InChIKeyCSUXALKSMYDBAB-LBURSZIWSA-N
XLogP3.24
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one with MolForge

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(1R,3S,4R,5R,8R,10R,14S)-5-[(dimethylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
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(1R,3S,4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
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3,13-Dioxatetracyclo[7.5.0.0(2,6).0(12,14)]tetradecan-4-one, 8,12-dimethyl-5-(3-methyl-1-piperidyl)methyl-
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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 933776) is (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is C[C@@H]1CCCN(C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@@H](C)[C@@]45O[C@H]5[C@@H]32)C1.
What is the InChIKey of (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is CSUXALKSMYDBAB-LBURSZIWSA-N. The full InChI is InChI=1S/C21H33NO3/c1-13-6-5-9-22(11-13)12-15-17-16(24-19(15)23)10-20(3)8-4-7-14(2)21(20)18(17)25-21/h13-18H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18+,20+,21+/m1/s1.
What are the key properties of (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 347.50 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 933776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).