(1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

C29H48O7Si — CID 13071572

IUPAC(1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
SMILESCOC1CC2C=CC3C4C(O)C(C)C(O)[C@H]3O[C@@]24/C(C)=C/C(C)C(C(C)O[Si](C)(C)C(C)(C)C)OC1=O
InChIInChI=1S/C29H48O7Si/c1-15-13-16(2)29-19(11-12-20-22(29)23(30)17(3)24(31)26(20)35-29)14-21(33-8)27(32)34-25(15)18(4)36-37(9,10)28(5,6)7/h11-13,15,17-26,30-31H,14H2,1-10H3/b16-13+/t15?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,29-/m0/s1
InChIKeyQPWHSIQKFOBXOW-DMSBGFKLSA-N
MW536.78 g/mol
LogP4.24
Rot. Bonds4

About (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

(1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one (PubChem CID 13071572) has the molecular formula C29H48O7Si and a molecular weight of 536.78 g/mol. Its IUPAC name is (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one.

Molecular Properties

Compound Name(1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
PubChem CID13071572
Molecular FormulaC29H48O7Si
Molecular Weight536.78 g/mol
Exact Mass536.32
IUPAC Name(1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
SMILESCOC1CC2C=CC3C4C(O)C(C)C(O)[C@H]3O[C@@]24/C(C)=C/C(C)C(C(C)O[Si](C)(C)C(C)(C)C)OC1=O
InChIInChI=1S/C29H48O7Si/c1-15-13-16(2)29-19(11-12-20-22(29)23(30)17(3)24(31)26(20)35-29)14-21(33-8)27(32)34-25(15)18(4)36-37(9,10)28(5,6)7/h11-13,15,17-26,30-31H,14H2,1-10H3/b16-13+/t15?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,29-/m0/s1
InChIKeyQPWHSIQKFOBXOW-DMSBGFKLSA-N
XLogP4.24
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.78
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one with MolForge

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(2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid
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(1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The IUPAC name of (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one (CID 13071572) is (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one.
What is the SMILES notation for (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The canonical SMILES for (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one is COC1CC2C=CC3C4C(O)C(C)C(O)[C@H]3O[C@@]24/C(C)=C/C(C)C(C(C)O[Si](C)(C)C(C)(C)C)OC1=O.
What is the InChIKey of (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The InChIKey is QPWHSIQKFOBXOW-DMSBGFKLSA-N. The full InChI is InChI=1S/C29H48O7Si/c1-15-13-16(2)29-19(11-12-20-22(29)23(30)17(3)24(31)26(20)35-29)14-21(33-8)27(32)34-25(15)18(4)36-37(9,10)28(5,6)7/h11-13,15,17-26,30-31H,14H2,1-10H3/b16-13+/t15?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,29-/m0/s1.
What are the key properties of (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
(1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one has a molecular weight of 536.78 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one is sourced from PubChem (CID 13071572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).