(3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol

C22H40O4Si — CID 44576387

IUPAC(3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol
SMILESCO[C@@H]1[C@]2(CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)/C(C)=C/CC=C(C)C)CO2
InChIInChI=1S/C22H40O4Si/c1-16(2)11-10-12-17(3)22(23)18(26-27(8,9)20(4,5)6)13-14-21(15-25-21)19(22)24-7/h11-12,18-19,23H,10,13-15H2,1-9H3/b17-12+/t18-,19+,21-,22-/m0/s1
InChIKeyNZRQEJKRQQIFPR-WAFVLAOPSA-N
MW396.64 g/mol
LogP4.99
Rot. Bonds6

About (3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol

(3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol (PubChem CID 44576387) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is (3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol.

Molecular Properties

Compound Name(3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol
PubChem CID44576387
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name(3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol
SMILESCO[C@@H]1[C@]2(CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)/C(C)=C/CC=C(C)C)CO2
InChIInChI=1S/C22H40O4Si/c1-16(2)11-10-12-17(3)22(23)18(26-27(8,9)20(4,5)6)13-14-21(15-25-21)19(22)24-7/h11-12,18-19,23H,10,13-15H2,1-9H3/b17-12+/t18-,19+,21-,22-/m0/s1
InChIKeyNZRQEJKRQQIFPR-WAFVLAOPSA-N
XLogP4.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol?
The IUPAC name of (3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol (CID 44576387) is (3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol.
What is the SMILES notation for (3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol?
The canonical SMILES for (3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol is CO[C@@H]1[C@]2(CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)/C(C)=C/CC=C(C)C)CO2.
What is the InChIKey of (3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol?
The InChIKey is NZRQEJKRQQIFPR-WAFVLAOPSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-16(2)11-10-12-17(3)22(23)18(26-27(8,9)20(4,5)6)13-14-21(15-25-21)19(22)24-7/h11-12,18-19,23H,10,13-15H2,1-9H3/b17-12+/t18-,19+,21-,22-/m0/s1.
What are the key properties of (3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol?
(3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol has a molecular weight of 396.64 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol is sourced from PubChem (CID 44576387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).