(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol

C48H64O4Si2 — CID 100959653

IUPAC(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
SMILESCC(C)(C)[Si](OC[C@H]1C[C@H]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@H]3C[C@H]2C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H64O4Si2/c1-47(2,3)53(41-19-11-7-12-20-41,42-21-13-8-14-22-42)51-33-39-29-35-27-37-31-45(49)46(50)32-38(37)28-36(35)30-40(39)34-52-54(48(4,5)6,43-23-15-9-16-24-43)44-25-17-10-18-26-44/h7-26,35-40,45-46,49-50H,27-34H2,1-6H3/t35-,36+,37-,38-,39-,40-,45+,46+/m1/s1
InChIKeyNJDIAKIMFIKDQI-GSFWYKGCSA-N
MW761.21 g/mol
LogP7.94
Rot. Bonds10

About (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol

(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol (PubChem CID 100959653) has the molecular formula C48H64O4Si2 and a molecular weight of 761.21 g/mol. Its IUPAC name is (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol.

Molecular Properties

Compound Name(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
PubChem CID100959653
Molecular FormulaC48H64O4Si2
Molecular Weight761.21 g/mol
Exact Mass760.43
IUPAC Name(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
SMILESCC(C)(C)[Si](OC[C@H]1C[C@H]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@H]3C[C@H]2C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H64O4Si2/c1-47(2,3)53(41-19-11-7-12-20-41,42-21-13-8-14-22-42)51-33-39-29-35-27-37-31-45(49)46(50)32-38(37)28-36(35)30-40(39)34-52-54(48(4,5)6,43-23-15-9-16-24-43)44-25-17-10-18-26-44/h7-26,35-40,45-46,49-50H,27-34H2,1-6H3/t35-,36+,37-,38-,39-,40-,45+,46+/m1/s1
InChIKeyNJDIAKIMFIKDQI-GSFWYKGCSA-N
XLogP7.94
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.21
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1,2-diol
CID 71138268
(1S,2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,2-diphenylethenyl)cyclobutan-1-ol
CID 10369362
(1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol
CID 101191463
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
(1S)-1-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-3-methylbutan-1-ol
CID 11133052
3-[[tert-butyl(diphenyl)silyl]oxymethyl]thian-4-ol
CID 122207177
[(1R,2R)-2-(azidomethyl)cyclopropyl]methoxy-tert-butyl-diphenylsilane
CID 10021768
trans-methyl (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxycyclopentane-1-carboxylate
CID 140825988

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol?
The IUPAC name of (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol (CID 100959653) is (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol.
What is the SMILES notation for (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol?
The canonical SMILES for (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol is CC(C)(C)[Si](OC[C@H]1C[C@H]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@H]3C[C@H]2C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol?
The InChIKey is NJDIAKIMFIKDQI-GSFWYKGCSA-N. The full InChI is InChI=1S/C48H64O4Si2/c1-47(2,3)53(41-19-11-7-12-20-41,42-21-13-8-14-22-42)51-33-39-29-35-27-37-31-45(49)46(50)32-38(37)28-36(35)30-40(39)34-52-54(48(4,5)6,43-23-15-9-16-24-43)44-25-17-10-18-26-44/h7-26,35-40,45-46,49-50H,27-34H2,1-6H3/t35-,36+,37-,38-,39-,40-,45+,46+/m1/s1.
What are the key properties of (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol?
(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol has a molecular weight of 761.21 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol is sourced from PubChem (CID 100959653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).