(1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol

C27H44O3Si — CID 10741953

IUPAC(1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol
SMILESCC1=CC2=C(C1)[C@@]1(O)O[C@@H]([C@H]2C(C)(C)C)[C@@H]2CC(C)=C(C)C[C@@]21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H44O3Si/c1-16-12-19-20(13-16)27(28)26(30-31(10,11)25(7,8)9)15-18(3)17(2)14-21(26)23(29-27)22(19)24(4,5)6/h12,21-23,28H,13-15H2,1-11H3/t21-,22-,23+,26+,27+/m0/s1
InChIKeyXOYVRHCFTPYJDM-DHMBBJFDSA-N
MW444.73 g/mol
LogP6.90
Rot. Bonds2

About (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol

(1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol (PubChem CID 10741953) has the molecular formula C27H44O3Si and a molecular weight of 444.73 g/mol. Its IUPAC name is (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol.

Molecular Properties

Compound Name(1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol
PubChem CID10741953
Molecular FormulaC27H44O3Si
Molecular Weight444.73 g/mol
Exact Mass444.31
IUPAC Name(1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol
SMILESCC1=CC2=C(C1)[C@@]1(O)O[C@@H]([C@H]2C(C)(C)C)[C@@H]2CC(C)=C(C)C[C@@]21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H44O3Si/c1-16-12-19-20(13-16)27(28)26(30-31(10,11)25(7,8)9)15-18(3)17(2)14-21(26)23(29-27)22(19)24(4,5)6/h12,21-23,28H,13-15H2,1-11H3/t21-,22-,23+,26+,27+/m0/s1
InChIKeyXOYVRHCFTPYJDM-DHMBBJFDSA-N
XLogP6.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol?
The IUPAC name of (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol (CID 10741953) is (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol.
What is the SMILES notation for (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol?
The canonical SMILES for (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol is CC1=CC2=C(C1)[C@@]1(O)O[C@@H]([C@H]2C(C)(C)C)[C@@H]2CC(C)=C(C)C[C@@]21O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol?
The InChIKey is XOYVRHCFTPYJDM-DHMBBJFDSA-N. The full InChI is InChI=1S/C27H44O3Si/c1-16-12-19-20(13-16)27(28)26(30-31(10,11)25(7,8)9)15-18(3)17(2)14-21(26)23(29-27)22(19)24(4,5)6/h12,21-23,28H,13-15H2,1-11H3/t21-,22-,23+,26+,27+/m0/s1.
What are the key properties of (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol?
(1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol has a molecular weight of 444.73 g/mol, XLogP of 6.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8S,9S,14R)-7-tert-butyl-14-[tert-butyl(dimethyl)silyl]oxy-4,11,12-trimethyl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),4,11-trien-1-ol is sourced from PubChem (CID 10741953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).