(3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one

C30H52O7Si — CID 10370383

IUPAC(3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C1C(=O)C[C@H]([C@@H](C)CCC3OCCO3)[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H52O7Si/c1-20(8-11-29-34-14-15-35-29)22-17-26(31)24-16-25-21(9-10-27(25)36-19-33-13-12-32-5)28(18-23(22)24)37-38(6,7)30(2,3)4/h16,20-23,25,27-29H,8-15,17-19H2,1-7H3/t20-,21+,22+,23+,25+,27-,28-/m0/s1
InChIKeyXUPIRILAXIQQIT-YFFIHSRLSA-N
MW552.83 g/mol
LogP5.73
Rot. Bonds12

About (3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one

(3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one (PubChem CID 10370383) has the molecular formula C30H52O7Si and a molecular weight of 552.83 g/mol. Its IUPAC name is (3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one.

Molecular Properties

Compound Name(3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one
PubChem CID10370383
Molecular FormulaC30H52O7Si
Molecular Weight552.83 g/mol
Exact Mass552.35
IUPAC Name(3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C1C(=O)C[C@H]([C@@H](C)CCC3OCCO3)[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H52O7Si/c1-20(8-11-29-34-14-15-35-29)22-17-26(31)24-16-25-21(9-10-27(25)36-19-33-13-12-32-5)28(18-23(22)24)37-38(6,7)30(2,3)4/h16,20-23,25,27-29H,8-15,17-19H2,1-7H3/t20-,21+,22+,23+,25+,27-,28-/m0/s1
InChIKeyXUPIRILAXIQQIT-YFFIHSRLSA-N
XLogP5.73
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one?
The IUPAC name of (3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one (CID 10370383) is (3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one.
What is the SMILES notation for (3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one?
The canonical SMILES for (3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C1C(=O)C[C@H]([C@@H](C)CCC3OCCO3)[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one?
The InChIKey is XUPIRILAXIQQIT-YFFIHSRLSA-N. The full InChI is InChI=1S/C30H52O7Si/c1-20(8-11-29-34-14-15-35-29)22-17-26(31)24-16-25-21(9-10-27(25)36-19-33-13-12-32-5)28(18-23(22)24)37-38(6,7)30(2,3)4/h16,20-23,25,27-29H,8-15,17-19H2,1-7H3/t20-,21+,22+,23+,25+,27-,28-/m0/s1.
What are the key properties of (3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one?
(3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one has a molecular weight of 552.83 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one is sourced from PubChem (CID 10370383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).