(1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione

C37H66O10Si — CID 177256837

About (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione

(1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione (PubChem CID 177256837) has the molecular formula C37H66O10Si and a molecular weight of 699.01 g/mol. Its IUPAC name is (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione.

Molecular Properties

• Compound Name: (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione
• PubChem CID: 177256837
• Molecular Formula: C37H66O10Si
• Molecular Weight: 699.01 g/mol
• Exact Mass: 698.44
• IUPAC Name: (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione
• SMILES: CC[C@@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)C2=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)O1)O2)CO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C37H66O10Si/c1-14-27(21-45-48(23(2)3,24(4)5)25(6)7)15-26(8)31-18-29(42-12)20-33(39)37(9,10)34-17-28(38)16-30(46-34)19-32(43-13)35(36(40)47-31)44-22-41-11/h15,17,23-25,27,29-33,35,39H,14,16,18-22H2,1-13H3/b26-15-/t27-,29+,30+,31-,32+,33-,35-/m0/s1
• InChIKey: GSCRIAUYUWWHMZ-CPXFEKTHSA-N
• XLogP: 6.89
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.01
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione?

The IUPAC name of (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione (CID 177256837) is (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione.

What is the SMILES notation for (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione?

The canonical SMILES for (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione is CC[C@@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)C2=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)O1)O2)CO[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione?

The InChIKey is GSCRIAUYUWWHMZ-CPXFEKTHSA-N. The full InChI is InChI=1S/C37H66O10Si/c1-14-27(21-45-48(23(2)3,24(4)5)25(6)7)15-26(8)31-18-29(42-12)20-33(39)37(9,10)34-17-28(38)16-30(46-34)19-32(43-13)35(36(40)47-31)44-22-41-11/h15,17,23-25,27,29-33,35,39H,14,16,18-22H2,1-13H3/b26-15-/t27-,29+,30+,31-,32+,33-,35-/m0/s1.

What are the key properties of (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione?

(1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione has a molecular weight of 699.01 g/mol, XLogP of 6.89, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,7S,9S,11S)-11-hydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4S)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione is sourced from PubChem (CID 177256837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).