(1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol

C44H70O8Si — CID 11479723

About (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol

(1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol (PubChem CID 11479723) has the molecular formula C44H70O8Si and a molecular weight of 755.12 g/mol. Its IUPAC name is (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol.

Molecular Properties

• Compound Name: (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
• PubChem CID: 11479723
• Molecular Formula: C44H70O8Si
• Molecular Weight: 755.12 g/mol
• Exact Mass: 754.48
• IUPAC Name: (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
• SMILES: C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1)C[C@@H](/C=C/C[C@H](O)[C@H](/C=C/[C@@H]1CC(C)=CCO1)OCc1ccc(OC)cc1)OCOC
• InChI: InChI=1S/C44H70O8Si/c1-33-23-25-48-40(28-33)21-22-43(49-31-36-17-19-37(47-8)20-18-36)42(45)16-12-14-39(50-32-46-7)29-34(2)27-35(3)30-41-15-11-13-38(52-41)24-26-51-53(9,10)44(4,5)6/h11-14,17-23,35,38-43,45H,2,15-16,24-32H2,1,3-10H3/b14-12+,22-21+/t35-,38-,39+,40+,41-,42-,43-/m0/s1
• InChIKey: KSXHHRJBTARNQO-FXVTVXBFSA-N
• XLogP: 9.66
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.12
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol?

The IUPAC name of (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol (CID 11479723) is (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol.

What is the SMILES notation for (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol?

The canonical SMILES for (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol is C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1)C[C@@H](/C=C/C[C@H](O)[C@H](/C=C/[C@@H]1CC(C)=CCO1)OCc1ccc(OC)cc1)OCOC.

What is the InChIKey of (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol?

The InChIKey is KSXHHRJBTARNQO-FXVTVXBFSA-N. The full InChI is InChI=1S/C44H70O8Si/c1-33-23-25-48-40(28-33)21-22-43(49-31-36-17-19-37(47-8)20-18-36)42(45)16-12-14-39(50-32-46-7)29-34(2)27-35(3)30-41-15-11-13-38(52-41)24-26-51-53(9,10)44(4,5)6/h11-14,17-23,35,38-43,45H,2,15-16,24-32H2,1,3-10H3/b14-12+,22-21+/t35-,38-,39+,40+,41-,42-,43-/m0/s1.

What are the key properties of (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol?

(1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol has a molecular weight of 755.12 g/mol, XLogP of 9.66, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol is sourced from PubChem (CID 11479723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).