(1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one

C12H16O7 — CID 135021888

IUPAC(1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one
SMILESCC1(C)O[C@H]2O[C@@H]3C(CO)O[C@H]4CC(=O)O[C@]43[C@H]2O1
InChIInChI=1S/C12H16O7/c1-11(2)18-9-10(19-11)16-8-5(4-13)15-6-3-7(14)17-12(6,8)9/h5-6,8-10,13H,3-4H2,1-2H3/t5?,6-,8+,9-,10+,12+/m0/s1
InChIKeyRBHCJMAMKMHXIX-DNVGACMVSA-N
MW272.25 g/mol
LogP-0.69
Rot. Bonds1

About (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one

(1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one (PubChem CID 135021888) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one.

Molecular Properties

Compound Name(1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one
PubChem CID135021888
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name(1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one
SMILESCC1(C)O[C@H]2O[C@@H]3C(CO)O[C@H]4CC(=O)O[C@]43[C@H]2O1
InChIInChI=1S/C12H16O7/c1-11(2)18-9-10(19-11)16-8-5(4-13)15-6-3-7(14)17-12(6,8)9/h5-6,8-10,13H,3-4H2,1-2H3/t5?,6-,8+,9-,10+,12+/m0/s1
InChIKeyRBHCJMAMKMHXIX-DNVGACMVSA-N
XLogP-0.69
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one?
The IUPAC name of (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one (CID 135021888) is (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one.
What is the SMILES notation for (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one?
The canonical SMILES for (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one is CC1(C)O[C@H]2O[C@@H]3C(CO)O[C@H]4CC(=O)O[C@]43[C@H]2O1.
What is the InChIKey of (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one?
The InChIKey is RBHCJMAMKMHXIX-DNVGACMVSA-N. The full InChI is InChI=1S/C12H16O7/c1-11(2)18-9-10(19-11)16-8-5(4-13)15-6-3-7(14)17-12(6,8)9/h5-6,8-10,13H,3-4H2,1-2H3/t5?,6-,8+,9-,10+,12+/m0/s1.
What are the key properties of (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one?
(1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one has a molecular weight of 272.25 g/mol, XLogP of -0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one is sourced from PubChem (CID 135021888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).