1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one

C35H46O8 — CID 11353846

IUPAC1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
SMILESCC(=O)C[C@@H]1O[C@@H]2[C@@H](C)[C@H](O)[C@@H]3O[C@]4(C[C@H](OCc5ccccc5)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C35H46O8/c1-21(36)15-29-28(39-19-26-13-9-6-10-14-26)16-30-32(41-29)23(3)31(37)34-33(42-30)22(2)24(4)35(43-34)17-27(20-40-35)38-18-25-11-7-5-8-12-25/h5-14,22-24,27-34,37H,15-20H2,1-4H3/t22-,23-,24-,27-,28+,29-,30-,31-,32+,33+,34-,35+/m0/s1
InChIKeyJLPRNTOAJNDXMS-OINUZZPISA-N
MW594.75 g/mol
LogP4.85
Rot. Bonds8

About 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one

1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one (PubChem CID 11353846) has the molecular formula C35H46O8 and a molecular weight of 594.75 g/mol. Its IUPAC name is 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
PubChem CID11353846
Molecular FormulaC35H46O8
Molecular Weight594.75 g/mol
Exact Mass594.32
IUPAC Name1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
SMILESCC(=O)C[C@@H]1O[C@@H]2[C@@H](C)[C@H](O)[C@@H]3O[C@]4(C[C@H](OCc5ccccc5)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C35H46O8/c1-21(36)15-29-28(39-19-26-13-9-6-10-14-26)16-30-32(41-29)23(3)31(37)34-33(42-30)22(2)24(4)35(43-34)17-27(20-40-35)38-18-25-11-7-5-8-12-25/h5-14,22-24,27-34,37H,15-20H2,1-4H3/t22-,23-,24-,27-,28+,29-,30-,31-,32+,33+,34-,35+/m0/s1
InChIKeyJLPRNTOAJNDXMS-OINUZZPISA-N
XLogP4.85
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one with MolForge

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Related Compounds

(2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol
CID 10554959
methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate
CID 10628442
1-[(2R,3S,6R)-6-methyl-3-phenylmethoxyoxan-2-yl]propan-2-one
CID 11032697
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
CID 23726629
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate
CID 11430295
(1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one
CID 101162062
CID 160522325
CID 160522325
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(1R,2R,3S,4S,5R,6S)-2,4-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-ol
CID 10869085
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one?
The IUPAC name of 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one (CID 11353846) is 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one?
The canonical SMILES for 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one is CC(=O)C[C@@H]1O[C@@H]2[C@@H](C)[C@H](O)[C@@H]3O[C@]4(C[C@H](OCc5ccccc5)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one?
The InChIKey is JLPRNTOAJNDXMS-OINUZZPISA-N. The full InChI is InChI=1S/C35H46O8/c1-21(36)15-29-28(39-19-26-13-9-6-10-14-26)16-30-32(41-29)23(3)31(37)34-33(42-30)22(2)24(4)35(43-34)17-27(20-40-35)38-18-25-11-7-5-8-12-25/h5-14,22-24,27-34,37H,15-20H2,1-4H3/t22-,23-,24-,27-,28+,29-,30-,31-,32+,33+,34-,35+/m0/s1.
What are the key properties of 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one?
1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one has a molecular weight of 594.75 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one is sourced from PubChem (CID 11353846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).