(1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol

C21H40O4Si — CID 11794461

IUPAC(1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO[Si](C)(C)C(C)(C)C)[C@]2(O)CO
InChIInChI=1S/C21H40O4Si/c1-18(2,3)26(7,8)25-13-15-12-16(23)17-19(4,5)10-9-11-20(17,6)21(15,24)14-22/h12,16-17,22-24H,9-11,13-14H2,1-8H3/t16-,17+,20+,21-/m1/s1
InChIKeyOBMYEXWTTQAQPH-SQBLYHGDSA-N
MW384.63 g/mol
LogP3.87
Rot. Bonds4

About (1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol

(1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol (PubChem CID 11794461) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is (1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol.

Molecular Properties

Compound Name(1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
PubChem CID11794461
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name(1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO[Si](C)(C)C(C)(C)C)[C@]2(O)CO
InChIInChI=1S/C21H40O4Si/c1-18(2,3)26(7,8)25-13-15-12-16(23)17-19(4,5)10-9-11-20(17,6)21(15,24)14-22/h12,16-17,22-24H,9-11,13-14H2,1-8H3/t16-,17+,20+,21-/m1/s1
InChIKeyOBMYEXWTTQAQPH-SQBLYHGDSA-N
XLogP3.87
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol?
The IUPAC name of (1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol (CID 11794461) is (1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol.
What is the SMILES notation for (1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol?
The canonical SMILES for (1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol is CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO[Si](C)(C)C(C)(C)C)[C@]2(O)CO.
What is the InChIKey of (1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol?
The InChIKey is OBMYEXWTTQAQPH-SQBLYHGDSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-18(2,3)26(7,8)25-13-15-12-16(23)17-19(4,5)10-9-11-20(17,6)21(15,24)14-22/h12,16-17,22-24H,9-11,13-14H2,1-8H3/t16-,17+,20+,21-/m1/s1.
What are the key properties of (1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol?
(1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol has a molecular weight of 384.63 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol is sourced from PubChem (CID 11794461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).