(3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol

C34H48O4Si — CID 10347495

IUPAC(3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol
SMILESC[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H48O4Si/c1-25-18-19-26-12-11-17-32(37)33(26)31(25)21-20-27(35)24-28(36)22-23-38-39(34(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,12-16,18-19,25,27-28,31-33,35-37H,11,17,20-24H2,1-4H3/t25-,27+,28-,31-,32-,33-/m0/s1
InChIKeyYIRXLUYCSPMDTA-XIKWJPAISA-N
MW548.84 g/mol
LogP5.36
Rot. Bonds11

About (3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol

(3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol (PubChem CID 10347495) has the molecular formula C34H48O4Si and a molecular weight of 548.84 g/mol. Its IUPAC name is (3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol.

Molecular Properties

Compound Name(3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol
PubChem CID10347495
Molecular FormulaC34H48O4Si
Molecular Weight548.84 g/mol
Exact Mass548.33
IUPAC Name(3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol
SMILESC[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H48O4Si/c1-25-18-19-26-12-11-17-32(37)33(26)31(25)21-20-27(35)24-28(36)22-23-38-39(34(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,12-16,18-19,25,27-28,31-33,35-37H,11,17,20-24H2,1-4H3/t25-,27+,28-,31-,32-,33-/m0/s1
InChIKeyYIRXLUYCSPMDTA-XIKWJPAISA-N
XLogP5.36
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol?
The IUPAC name of (3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol (CID 10347495) is (3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol.
What is the SMILES notation for (3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol?
The canonical SMILES for (3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol is C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol?
The InChIKey is YIRXLUYCSPMDTA-XIKWJPAISA-N. The full InChI is InChI=1S/C34H48O4Si/c1-25-18-19-26-12-11-17-32(37)33(26)31(25)21-20-27(35)24-28(36)22-23-38-39(34(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,12-16,18-19,25,27-28,31-33,35-37H,11,17,20-24H2,1-4H3/t25-,27+,28-,31-,32-,33-/m0/s1.
What are the key properties of (3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol?
(3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol has a molecular weight of 548.84 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol is sourced from PubChem (CID 10347495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).