[(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate

C23H39IO6Si — CID 156633763

IUPAC[(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate
SMILESC/C(=C\I)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)[C@@H](OC(=O)O)/C=C\[C@@H]1C
InChIInChI=1S/C23H39IO6Si/c1-15-9-11-18(30-31(7,8)23(4,5)6)13-20(25)29-21(17(3)14-24)16(2)10-12-19(15)28-22(26)27/h10,12,14-16,18-19,21H,9,11,13H2,1-8H3,(H,26,27)/b12-10-,17-14+/t15-,16-,18+,19-,21-/m0/s1
InChIKeyWVLBQLILWMUQGW-DANWUXPYSA-N
MW566.55 g/mol
LogP6.70
Rot. Bonds4

About [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate

[(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate (PubChem CID 156633763) has the molecular formula C23H39IO6Si and a molecular weight of 566.55 g/mol. Its IUPAC name is [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate
PubChem CID156633763
Molecular FormulaC23H39IO6Si
Molecular Weight566.55 g/mol
Exact Mass566.16
IUPAC Name[(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate
SMILESC/C(=C\I)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)[C@@H](OC(=O)O)/C=C\[C@@H]1C
InChIInChI=1S/C23H39IO6Si/c1-15-9-11-18(30-31(7,8)23(4,5)6)13-20(25)29-21(17(3)14-24)16(2)10-12-19(15)28-22(26)27/h10,12,14-16,18-19,21H,9,11,13H2,1-8H3,(H,26,27)/b12-10-,17-14+/t15-,16-,18+,19-,21-/m0/s1
InChIKeyWVLBQLILWMUQGW-DANWUXPYSA-N
XLogP6.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate with MolForge

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Related Compounds

ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
[(2E,4E,6R,7S,8S,10R,14S,16Z)-1,6,10-tris[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-14-methoxy-4,7-dimethylheptadeca-2,4,16-trien-8-yl] (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]pentanoate
CID 44254189
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3Z)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 134981891
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 135017138
(4R,6E,8R,9R,12R,16Z)-8-((tert-butyldimethylsilyl)oxy)-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl acetate
CID 163319755
[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 59444800
[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8,11-dihydroxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 59840853
[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 59840869
[(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 66937941
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 66937942

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate?
The IUPAC name of [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate (CID 156633763) is [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate?
The canonical SMILES for [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate is C/C(=C\I)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)[C@@H](OC(=O)O)/C=C\[C@@H]1C.
What is the InChIKey of [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate?
The InChIKey is WVLBQLILWMUQGW-DANWUXPYSA-N. The full InChI is InChI=1S/C23H39IO6Si/c1-15-9-11-18(30-31(7,8)23(4,5)6)13-20(25)29-21(17(3)14-24)16(2)10-12-19(15)28-22(26)27/h10,12,14-16,18-19,21H,9,11,13H2,1-8H3,(H,26,27)/b12-10-,17-14+/t15-,16-,18+,19-,21-/m0/s1.
What are the key properties of [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate?
[(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate has a molecular weight of 566.55 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate is sourced from PubChem (CID 156633763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).