1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol

C31H56O7Si — CID 11050048

IUPAC1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol
SMILESCOCOC(C[C@]1(C)[C@@H](OC(C)(C)C)CC[C@@H]2OC(C)(C)OC[C@@H]21)C1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C
InChIInChI=1S/C31H56O7Si/c1-21-16-22(38-39(11,12)13)17-28(5,6)31(21,32)26(34-20-33-10)18-30(9)23-19-35-29(7,8)36-24(23)14-15-25(30)37-27(2,3)4/h16-17,23-26,32H,14-15,18-20H2,1-13H3/t23-,24-,25-,26?,30-,31?/m0/s1
InChIKeyPKEOHTUZEXCYGX-QZHWUGNJSA-N
MW568.87 g/mol
LogP6.57
Rot. Bonds9

About 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol

1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol (PubChem CID 11050048) has the molecular formula C31H56O7Si and a molecular weight of 568.87 g/mol. Its IUPAC name is 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol
PubChem CID11050048
Molecular FormulaC31H56O7Si
Molecular Weight568.87 g/mol
Exact Mass568.38
IUPAC Name1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol
SMILESCOCOC(C[C@]1(C)[C@@H](OC(C)(C)C)CC[C@@H]2OC(C)(C)OC[C@@H]21)C1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C
InChIInChI=1S/C31H56O7Si/c1-21-16-22(38-39(11,12)13)17-28(5,6)31(21,32)26(34-20-33-10)18-30(9)23-19-35-29(7,8)36-24(23)14-15-25(30)37-27(2,3)4/h16-17,23-26,32H,14-15,18-20H2,1-13H3/t23-,24-,25-,26?,30-,31?/m0/s1
InChIKeyPKEOHTUZEXCYGX-QZHWUGNJSA-N
XLogP6.57
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.87
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol (CID 11050048) is 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol is COCOC(C[C@]1(C)[C@@H](OC(C)(C)C)CC[C@@H]2OC(C)(C)OC[C@@H]21)C1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C.
What is the InChIKey of 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol?
The InChIKey is PKEOHTUZEXCYGX-QZHWUGNJSA-N. The full InChI is InChI=1S/C31H56O7Si/c1-21-16-22(38-39(11,12)13)17-28(5,6)31(21,32)26(34-20-33-10)18-30(9)23-19-35-29(7,8)36-24(23)14-15-25(30)37-27(2,3)4/h16-17,23-26,32H,14-15,18-20H2,1-13H3/t23-,24-,25-,26?,30-,31?/m0/s1.
What are the key properties of 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol?
1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol has a molecular weight of 568.87 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 11050048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).