(1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

C31H56O6Si — CID 11364902

IUPAC(1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
SMILESC=C[C@@H](O)C(C)(C)[C@H]1C[C@@H](C)[C@@H](O)C(=C)CC2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)O1)O2
InChIInChI=1S/C31H56O6Si/c1-13-27(32)31(11,12)28-15-22(9)30(34)21(8)14-24-16-26(23(10)25(35-24)17-29(33)36-28)37-38(18(2)3,19(4)5)20(6)7/h13,18-20,22-28,30,32,34H,1,8,14-17H2,2-7,9-12H3/t22-,23+,24?,25+,26+,27-,28-,30+/m1/s1
InChIKeyHTPPTKHXXMWUSD-LWSKFDMZSA-N
MW552.87 g/mol
LogP6.56
Rot. Bonds8

About (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

(1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (PubChem CID 11364902) has the molecular formula C31H56O6Si and a molecular weight of 552.87 g/mol. Its IUPAC name is (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.

Molecular Properties

Compound Name(1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
PubChem CID11364902
Molecular FormulaC31H56O6Si
Molecular Weight552.87 g/mol
Exact Mass552.38
IUPAC Name(1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
SMILESC=C[C@@H](O)C(C)(C)[C@H]1C[C@@H](C)[C@@H](O)C(=C)CC2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)O1)O2
InChIInChI=1S/C31H56O6Si/c1-13-27(32)31(11,12)28-15-22(9)30(34)21(8)14-24-16-26(23(10)25(35-24)17-29(33)36-28)37-38(18(2)3,19(4)5)20(6)7/h13,18-20,22-28,30,32,34H,1,8,14-17H2,2-7,9-12H3/t22-,23+,24?,25+,26+,27-,28-,30+/m1/s1
InChIKeyHTPPTKHXXMWUSD-LWSKFDMZSA-N
XLogP6.56
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.87
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
(1S,5R,7R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
CID 11341876
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
ethyl (E,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 71601426
ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 102104116
2-[(2S,4R,6S)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2S)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
CID 134872622
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323
[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate
CID 135027414
(4S,6S)-6-((4R,8S,E)-8-hydroxy-4-((triethylsilyl)oxy)undeca-6,10-dien-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865233

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The IUPAC name of (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (CID 11364902) is (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.
What is the SMILES notation for (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The canonical SMILES for (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is C=C[C@@H](O)C(C)(C)[C@H]1C[C@@H](C)[C@@H](O)C(=C)CC2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)O1)O2.
What is the InChIKey of (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The InChIKey is HTPPTKHXXMWUSD-LWSKFDMZSA-N. The full InChI is InChI=1S/C31H56O6Si/c1-13-27(32)31(11,12)28-15-22(9)30(34)21(8)14-24-16-26(23(10)25(35-24)17-29(33)36-28)37-38(18(2)3,19(4)5)20(6)7/h13,18-20,22-28,30,32,34H,1,8,14-17H2,2-7,9-12H3/t22-,23+,24?,25+,26+,27-,28-,30+/m1/s1.
What are the key properties of (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
(1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one has a molecular weight of 552.87 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is sourced from PubChem (CID 11364902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).