(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol

C30H52O5Si — CID 14863801

IUPAC(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(OC4CCCCO4)O3)[C@H]2[C@@H](O)C1
InChIInChI=1S/C30H52O5Si/c1-20-16-22-12-11-21(2)25(29(22)26(31)17-20)14-13-23-18-24(35-36(6,7)30(3,4)5)19-28(33-23)34-27-10-8-9-15-32-27/h11-12,16,20-21,23-29,31H,8-10,13-15,17-19H2,1-7H3/t20-,21-,23+,24+,25-,26-,27?,28?,29-/m0/s1
InChIKeyDTUIHZOCMPTXJU-LPIZSJEHSA-N
MW520.83 g/mol
LogP6.97
Rot. Bonds7

About (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol

(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol (PubChem CID 14863801) has the molecular formula C30H52O5Si and a molecular weight of 520.83 g/mol. Its IUPAC name is (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
PubChem CID14863801
Molecular FormulaC30H52O5Si
Molecular Weight520.83 g/mol
Exact Mass520.36
IUPAC Name(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(OC4CCCCO4)O3)[C@H]2[C@@H](O)C1
InChIInChI=1S/C30H52O5Si/c1-20-16-22-12-11-21(2)25(29(22)26(31)17-20)14-13-23-18-24(35-36(6,7)30(3,4)5)19-28(33-23)34-27-10-8-9-15-32-27/h11-12,16,20-21,23-29,31H,8-10,13-15,17-19H2,1-7H3/t20-,21-,23+,24+,25-,26-,27?,28?,29-/m0/s1
InChIKeyDTUIHZOCMPTXJU-LPIZSJEHSA-N
XLogP6.97
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.83
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The IUPAC name of (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol (CID 14863801) is (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol.
What is the SMILES notation for (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The canonical SMILES for (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(OC4CCCCO4)O3)[C@H]2[C@@H](O)C1.
What is the InChIKey of (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The InChIKey is DTUIHZOCMPTXJU-LPIZSJEHSA-N. The full InChI is InChI=1S/C30H52O5Si/c1-20-16-22-12-11-21(2)25(29(22)26(31)17-20)14-13-23-18-24(35-36(6,7)30(3,4)5)19-28(33-23)34-27-10-8-9-15-32-27/h11-12,16,20-21,23-29,31H,8-10,13-15,17-19H2,1-7H3/t20-,21-,23+,24+,25-,26-,27?,28?,29-/m0/s1.
What are the key properties of (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol has a molecular weight of 520.83 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol is sourced from PubChem (CID 14863801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).