(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid

C20H32O6 — CID 127047580

IUPAC(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid
SMILESCC(C)(O)[C@]12O[C@H]1C[C@@H]1[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC[C@@]1(O)[C@H]2O
InChIInChI=1S/C20H32O6/c1-16(2,24)20-13(26-20)10-12-17(3)7-5-8-18(4,15(22)23)11(17)6-9-19(12,25)14(20)21/h11-14,21,24-25H,5-10H2,1-4H3,(H,22,23)/t11-,12-,13+,14-,17+,18-,19+,20+/m1/s1
InChIKeyNXQLNSABEHMISA-RTGVJSGASA-N
MW368.47 g/mol
LogP1.70
Rot. Bonds2

About (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid

(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid (PubChem CID 127047580) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid
PubChem CID127047580
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid
SMILESCC(C)(O)[C@]12O[C@H]1C[C@@H]1[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC[C@@]1(O)[C@H]2O
InChIInChI=1S/C20H32O6/c1-16(2,24)20-13(26-20)10-12-17(3)7-5-8-18(4,15(22)23)11(17)6-9-19(12,25)14(20)21/h11-14,21,24-25H,5-10H2,1-4H3,(H,22,23)/t11-,12-,13+,14-,17+,18-,19+,20+/m1/s1
InChIKeyNXQLNSABEHMISA-RTGVJSGASA-N
XLogP1.70
TPSA110.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid?
The IUPAC name of (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid (CID 127047580) is (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid.
What is the SMILES notation for (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid?
The canonical SMILES for (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid is CC(C)(O)[C@]12O[C@H]1C[C@@H]1[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC[C@@]1(O)[C@H]2O.
What is the InChIKey of (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid?
The InChIKey is NXQLNSABEHMISA-RTGVJSGASA-N. The full InChI is InChI=1S/C20H32O6/c1-16(2,24)20-13(26-20)10-12-17(3)7-5-8-18(4,15(22)23)11(17)6-9-19(12,25)14(20)21/h11-14,21,24-25H,5-10H2,1-4H3,(H,22,23)/t11-,12-,13+,14-,17+,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid?
(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid has a molecular weight of 368.47 g/mol, XLogP of 1.70, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid is sourced from PubChem (CID 127047580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).