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

C27H48O4Si — CID 134871412

IUPAC(1S,2S,3S,5S,8S,10S,14S)-10-[tert-butyl(dimethyl)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](C)(C)C(C)(C)C)C3=C(C)C[C@H](O)[C@@](C)([C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C27H48O4Si/c1-16-14-20(29)27(9)23(30)22-17(2)18(28)12-13-26(22,8)15-19(21(16)25(27,6)7)31-32(10,11)24(3,4)5/h18-20,22-23,28-30H,2,12-15H2,1,3-11H3/t18-,19-,20-,22-,23-,26-,27-/m0/s1
InChIKeyQBMNFHMBUJDBMC-JHLOZOEGSA-N
MW464.76 g/mol
LogP5.59
Rot. Bonds2

About (1S,2S,3S,5S,8S,10S,14S)-10-[tert-butyl(dimethyl)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-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol (PubChem CID 134871412) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is (1S,2S,3S,5S,8S,10S,14S)-10-[tert-butyl(dimethyl)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-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol
PubChem CID134871412
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Name(1S,2S,3S,5S,8S,10S,14S)-10-[tert-butyl(dimethyl)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](C)(C)C(C)(C)C)C3=C(C)C[C@H](O)[C@@](C)([C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C27H48O4Si/c1-16-14-20(29)27(9)23(30)22-17(2)18(28)12-13-26(22,8)15-19(21(16)25(27,6)7)31-32(10,11)24(3,4)5/h18-20,22-23,28-30H,2,12-15H2,1,3-11H3/t18-,19-,20-,22-,23-,26-,27-/m0/s1
InChIKeyQBMNFHMBUJDBMC-JHLOZOEGSA-N
XLogP5.59
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 55.59
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'}

Analyze (1S,2S,3S,5S,8S,10S,14S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S,8S,10S,14S)-10-[tert-butyl(dimethyl)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-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5,14-triol (CID 134871412) is (1S,2S,3S,5S,8S,10S,14S)-10-[tert-butyl(dimethyl)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-[tert-butyl(dimethyl)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-[tert-butyl(dimethyl)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](C)(C)C(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-[tert-butyl(dimethyl)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 QBMNFHMBUJDBMC-JHLOZOEGSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-16-14-20(29)27(9)23(30)22-17(2)18(28)12-13-26(22,8)15-19(21(16)25(27,6)7)31-32(10,11)24(3,4)5/h18-20,22-23,28-30H,2,12-15H2,1,3-11H3/t18-,19-,20-,22-,23-,26-,27-/m0/s1.
What are the key properties of (1S,2S,3S,5S,8S,10S,14S)-10-[tert-butyl(dimethyl)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-[tert-butyl(dimethyl)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 464.76 g/mol, XLogP of 5.59, 2 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-[tert-butyl(dimethyl)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 134871412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).