6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one

C36H62O7Si2 — CID 10484525

IUPAC6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)Cc1cc(OC2CCCCO2)cc(=O)o1
InChIInChI=1S/C36H62O7Si2/c1-15-25(2)34(43-45(13,14)36(8,9)10)26(3)19-20-31(42-44(11,12)35(5,6)7)27(4)30(37)23-28-22-29(24-32(38)40-28)41-33-18-16-17-21-39-33/h15,19-20,22,24,26-27,31,33-34H,16-18,21,23H2,1-14H3/b20-19+,25-15+/t26-,27-,31+,33?,34+/m0/s1
InChIKeyUTCIPCYMQVRZDQ-VNGZYYJZSA-N
MW663.06 g/mol
LogP9.23
Rot. Bonds14

About 6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one

6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one (PubChem CID 10484525) has the molecular formula C36H62O7Si2 and a molecular weight of 663.06 g/mol. Its IUPAC name is 6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one.

Molecular Properties

Compound Name6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one
PubChem CID10484525
Molecular FormulaC36H62O7Si2
Molecular Weight663.06 g/mol
Exact Mass662.40
IUPAC Name6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)Cc1cc(OC2CCCCO2)cc(=O)o1
InChIInChI=1S/C36H62O7Si2/c1-15-25(2)34(43-45(13,14)36(8,9)10)26(3)19-20-31(42-44(11,12)35(5,6)7)27(4)30(37)23-28-22-29(24-32(38)40-28)41-33-18-16-17-21-39-33/h15,19-20,22,24,26-27,31,33-34H,16-18,21,23H2,1-14H3/b20-19+,25-15+/t26-,27-,31+,33?,34+/m0/s1
InChIKeyUTCIPCYMQVRZDQ-VNGZYYJZSA-N
XLogP9.23
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.06
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one?
The IUPAC name of 6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one (CID 10484525) is 6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one.
What is the SMILES notation for 6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one?
The canonical SMILES for 6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one is C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)Cc1cc(OC2CCCCO2)cc(=O)o1.
What is the InChIKey of 6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one?
The InChIKey is UTCIPCYMQVRZDQ-VNGZYYJZSA-N. The full InChI is InChI=1S/C36H62O7Si2/c1-15-25(2)34(43-45(13,14)36(8,9)10)26(3)19-20-31(42-44(11,12)35(5,6)7)27(4)30(37)23-28-22-29(24-32(38)40-28)41-33-18-16-17-21-39-33/h15,19-20,22,24,26-27,31,33-34H,16-18,21,23H2,1-14H3/b20-19+,25-15+/t26-,27-,31+,33?,34+/m0/s1.
What are the key properties of 6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one?
6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one has a molecular weight of 663.06 g/mol, XLogP of 9.23, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyl-2-oxoundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one is sourced from PubChem (CID 10484525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).