(2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol

C29H50O4Si — CID 51050986

IUPAC(2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol
SMILESC#C[C@@H]1O[C@]2(CC[C@@H]1C)CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO)O2
InChIInChI=1S/C29H50O4Si/c1-11-25-22(3)16-18-29(31-25)19-17-23(4)26(32-29)14-12-21(2)13-15-27(24(5)20-30)33-34(9,10)28(6,7)8/h1,12-13,15,22-27,30H,14,16-20H2,2-10H3/b15-13+,21-12+/t22-,23-,24-,25-,26+,27-,29-/m0/s1
InChIKeyMERLFFVKLGGKPI-UMTVNAGQSA-N
MW490.80 g/mol
LogP6.86
Rot. Bonds8

About (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol

(2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol (PubChem CID 51050986) has the molecular formula C29H50O4Si and a molecular weight of 490.80 g/mol. Its IUPAC name is (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol.

Molecular Properties

Compound Name(2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol
PubChem CID51050986
Molecular FormulaC29H50O4Si
Molecular Weight490.80 g/mol
Exact Mass490.35
IUPAC Name(2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol
SMILESC#C[C@@H]1O[C@]2(CC[C@@H]1C)CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO)O2
InChIInChI=1S/C29H50O4Si/c1-11-25-22(3)16-18-29(31-25)19-17-23(4)26(32-29)14-12-21(2)13-15-27(24(5)20-30)33-34(9,10)28(6,7)8/h1,12-13,15,22-27,30H,14,16-20H2,2-10H3/b15-13+,21-12+/t22-,23-,24-,25-,26+,27-,29-/m0/s1
InChIKeyMERLFFVKLGGKPI-UMTVNAGQSA-N
XLogP6.86
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.80
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol with MolForge

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Related Compounds

(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 11365849
(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 134834232
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436
(Z,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol
CID 134940816
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 134976650
(1R,7R,8R,8aS)-8-[2-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 134978486
(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
CID 139252527
(E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-en-1-ol
CID 13934643
(6E)-8-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-5-(methoxymethoxy)-4,6-dimethylocta-1,6-dien-3-ol
CID 14422794
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol?
The IUPAC name of (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol (CID 51050986) is (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol.
What is the SMILES notation for (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol?
The canonical SMILES for (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol is C#C[C@@H]1O[C@]2(CC[C@@H]1C)CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO)O2.
What is the InChIKey of (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol?
The InChIKey is MERLFFVKLGGKPI-UMTVNAGQSA-N. The full InChI is InChI=1S/C29H50O4Si/c1-11-25-22(3)16-18-29(31-25)19-17-23(4)26(32-29)14-12-21(2)13-15-27(24(5)20-30)33-34(9,10)28(6,7)8/h1,12-13,15,22-27,30H,14,16-20H2,2-10H3/b15-13+,21-12+/t22-,23-,24-,25-,26+,27-,29-/m0/s1.
What are the key properties of (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol?
(2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol has a molecular weight of 490.80 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol is sourced from PubChem (CID 51050986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).