(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione

C35H52O7Si — CID 134879330

IUPAC(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione
SMILESC=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(OCc2ccccc2)[C@H]1[C@@H]1OC(=O)O[C@]12CCC(C)C(=O)C2(C)C
InChIInChI=1S/C35H52O7Si/c1-11-18-33(8)25(42-43(9,10)31(3,4)5)20-26-34(22-38-26,39-21-24-15-13-12-14-16-24)27(33)29-35(41-30(37)40-29)19-17-23(2)28(36)32(35,6)7/h11-16,23,25-27,29H,1,17-22H2,2-10H3/t23?,25-,26+,27-,29-,33+,34-,35+/m0/s1
InChIKeyKDJRPMAOOIZRSH-MRHCHJQASA-N
MW612.88 g/mol
LogP7.63
Rot. Bonds8

About (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione

(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione (PubChem CID 134879330) has the molecular formula C35H52O7Si and a molecular weight of 612.88 g/mol. Its IUPAC name is (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione.

Molecular Properties

Compound Name(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione
PubChem CID134879330
Molecular FormulaC35H52O7Si
Molecular Weight612.88 g/mol
Exact Mass612.35
IUPAC Name(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione
SMILESC=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(OCc2ccccc2)[C@H]1[C@@H]1OC(=O)O[C@]12CCC(C)C(=O)C2(C)C
InChIInChI=1S/C35H52O7Si/c1-11-18-33(8)25(42-43(9,10)31(3,4)5)20-26-34(22-38-26,39-21-24-15-13-12-14-16-24)27(33)29-35(41-30(37)40-29)19-17-23(2)28(36)32(35,6)7/h11-16,23,25-27,29H,1,17-22H2,2-10H3/t23?,25-,26+,27-,29-,33+,34-,35+/m0/s1
InChIKeyKDJRPMAOOIZRSH-MRHCHJQASA-N
XLogP7.63
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.88
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione 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

methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
CID 10006696
methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-hydroxyethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
CID 10391839
[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
CID 10864187
(1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one
CID 10886493
dimethyl (1S,4S,5S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 10887067
[(4R,9R,12R,13S,15S,18S,20S,21R,22S)-18-hydroxy-9,12-dimethyl-19-oxo-6-propan-2-yl-20-triethylsilyloxy-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-dien-22-yl] benzoate
CID 24786345
(3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one
CID 56934689
(4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one
CID 134872934
methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134883369
methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate
CID 134916488
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134940634
(1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate
CID 134940702

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione?
The IUPAC name of (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione (CID 134879330) is (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione.
What is the SMILES notation for (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione?
The canonical SMILES for (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione is C=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(OCc2ccccc2)[C@H]1[C@@H]1OC(=O)O[C@]12CCC(C)C(=O)C2(C)C.
What is the InChIKey of (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione?
The InChIKey is KDJRPMAOOIZRSH-MRHCHJQASA-N. The full InChI is InChI=1S/C35H52O7Si/c1-11-18-33(8)25(42-43(9,10)31(3,4)5)20-26-34(22-38-26,39-21-24-15-13-12-14-16-24)27(33)29-35(41-30(37)40-29)19-17-23(2)28(36)32(35,6)7/h11-16,23,25-27,29H,1,17-22H2,2-10H3/t23?,25-,26+,27-,29-,33+,34-,35+/m0/s1.
What are the key properties of (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione?
(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione has a molecular weight of 612.88 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione is sourced from PubChem (CID 134879330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).