(1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol

C28H50O4Si — CID 134892174

IUPAC(1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol
SMILESC=C1[C@@H](O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)C(C)C)C3=C(C)C[C@H](O)[C@@](C)([C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C28H50O4Si/c1-11-33(12-2,17(3)4)32-21-16-27(9)14-13-20(29)19(6)24(27)25(31)28(10)22(30)15-18(5)23(21)26(28,7)8/h17,20-22,24-25,29-31H,6,11-16H2,1-5,7-10H3/t20-,21-,22-,24-,25-,27-,28-/m0/s1
InChIKeyKSPQBPZEEKOHGS-UHLUMWOASA-N
MW478.79 g/mol
LogP5.98
Rot. Bonds5

About (1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol

(1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol (PubChem CID 134892174) has the molecular formula C28H50O4Si and a molecular weight of 478.79 g/mol. Its IUPAC name is (1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol.

Molecular Properties

Compound Name(1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol
PubChem CID134892174
Molecular FormulaC28H50O4Si
Molecular Weight478.79 g/mol
Exact Mass478.35
IUPAC Name(1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol
SMILESC=C1[C@@H](O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)C(C)C)C3=C(C)C[C@H](O)[C@@](C)([C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C28H50O4Si/c1-11-33(12-2,17(3)4)32-21-16-27(9)14-13-20(29)19(6)24(27)25(31)28(10)22(30)15-18(5)23(21)26(28,7)8/h17,20-22,24-25,29-31H,6,11-16H2,1-5,7-10H3/t20-,21-,22-,24-,25-,27-,28-/m0/s1
InChIKeyKSPQBPZEEKOHGS-UHLUMWOASA-N
XLogP5.98
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol?
The IUPAC name of (1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol (CID 134892174) is (1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol.
What is the SMILES notation for (1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol?
The canonical SMILES for (1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol is C=C1[C@@H](O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)C(C)C)C3=C(C)C[C@H](O)[C@@](C)([C@@H](O)[C@H]12)C3(C)C.
What is the InChIKey of (1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol?
The InChIKey is KSPQBPZEEKOHGS-UHLUMWOASA-N. The full InChI is InChI=1S/C28H50O4Si/c1-11-33(12-2,17(3)4)32-21-16-27(9)14-13-20(29)19(6)24(27)25(31)28(10)22(30)15-18(5)23(21)26(28,7)8/h17,20-22,24-25,29-31H,6,11-16H2,1-5,7-10H3/t20-,21-,22-,24-,25-,27-,28-/m0/s1.
What are the key properties of (1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol?
(1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol has a molecular weight of 478.79 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S,8S,10S,14S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol is sourced from PubChem (CID 134892174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).