(1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde

C29H48O7Si — CID 10907610

IUPAC(1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde
SMILESCC1=C2[C@@H]3OC(C)(C)O[C@H]3[C@@H](C)[C@@H](C=O)[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)C2(C)C
InChIInChI=1S/C29H48O7Si/c1-15(2)37(16(3)4,17(5)6)36-21-13-29-25(32-26(31)35-29)20(14-30)18(7)23-24(34-28(11,12)33-23)22(19(21)8)27(29,9)10/h14-18,20-21,23-25H,13H2,1-12H3/t18-,20+,21-,23-,24-,25-,29+/m0/s1
InChIKeyHUGOPWAJTYTTHE-NJYLAOCNSA-N
MW536.78 g/mol
LogP6.55
Rot. Bonds6

About (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde

(1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde (PubChem CID 10907610) has the molecular formula C29H48O7Si and a molecular weight of 536.78 g/mol. Its IUPAC name is (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde.

Molecular Properties

Compound Name(1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde
PubChem CID10907610
Molecular FormulaC29H48O7Si
Molecular Weight536.78 g/mol
Exact Mass536.32
IUPAC Name(1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde
SMILESCC1=C2[C@@H]3OC(C)(C)O[C@H]3[C@@H](C)[C@@H](C=O)[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)C2(C)C
InChIInChI=1S/C29H48O7Si/c1-15(2)37(16(3)4,17(5)6)36-21-13-29-25(32-26(31)35-29)20(14-30)18(7)23-24(34-28(11,12)33-23)22(19(21)8)27(29,9)10/h14-18,20-21,23-25H,13H2,1-12H3/t18-,20+,21-,23-,24-,25-,29+/m0/s1
InChIKeyHUGOPWAJTYTTHE-NJYLAOCNSA-N
XLogP6.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.78
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde?
The IUPAC name of (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde (CID 10907610) is (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde.
What is the SMILES notation for (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde?
The canonical SMILES for (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde is CC1=C2[C@@H]3OC(C)(C)O[C@H]3[C@@H](C)[C@@H](C=O)[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)C2(C)C.
What is the InChIKey of (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde?
The InChIKey is HUGOPWAJTYTTHE-NJYLAOCNSA-N. The full InChI is InChI=1S/C29H48O7Si/c1-15(2)37(16(3)4,17(5)6)36-21-13-29-25(32-26(31)35-29)20(14-30)18(7)23-24(34-28(11,12)33-23)22(19(21)8)27(29,9)10/h14-18,20-21,23-25H,13H2,1-12H3/t18-,20+,21-,23-,24-,25-,29+/m0/s1.
What are the key properties of (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde?
(1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde has a molecular weight of 536.78 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde is sourced from PubChem (CID 10907610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).