(4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one

C18H28O9 — CID 11696740

IUPAC(4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H](O)[C@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C18H28O9/c1-16(2)21-7-8(19)10(23-16)9(20)11-12-13(25-17(3,4)24-12)14-15(22-11)27-18(5,6)26-14/h9-15,20H,7H2,1-6H3/t9-,10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyBACVHLYWDDKGSC-NNWKIESISA-N
MW388.41 g/mol
LogP0.46
Rot. Bonds2

About (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one

(4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 11696740) has the molecular formula C18H28O9 and a molecular weight of 388.41 g/mol. Its IUPAC name is (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID11696740
Molecular FormulaC18H28O9
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Name(4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H](O)[C@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C18H28O9/c1-16(2)21-7-8(19)10(23-16)9(20)11-12-13(25-17(3,4)24-12)14-15(22-11)27-18(5,6)26-14/h9-15,20H,7H2,1-6H3/t9-,10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyBACVHLYWDDKGSC-NNWKIESISA-N
XLogP0.46
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one with MolForge

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Related Compounds

(3S)-3-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoic acid
CID 101040730
2-bromo-2-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetic acid
CID 11257124
2-[(S)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]but-3-enoic acid
CID 101040734
(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol
CID 15400258
S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate
CID 56958322
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 101334742
propan-2-yl (2S)-2-amino-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 101234664
(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 91987953
(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 42578994
(1R,2R,6R,8S,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 11229657
(9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 45039605
N-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]acetamide
CID 10666642

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 11696740) is (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H](O)[C@H]1OC(C)(C)OCC1=O.
What is the InChIKey of (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is BACVHLYWDDKGSC-NNWKIESISA-N. The full InChI is InChI=1S/C18H28O9/c1-16(2)21-7-8(19)10(23-16)9(20)11-12-13(25-17(3,4)24-12)14-15(22-11)27-18(5,6)26-14/h9-15,20H,7H2,1-6H3/t9-,10-,11+,12-,13-,14+,15+/m0/s1.
What are the key properties of (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one?
(4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 388.41 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 11696740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).