(4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione

C21H33IO3Si — CID 101247948

IUPAC(4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=C(I)C(=O)[C@]2(C)CC(O[Si](C(C)C)(C(C)C)C(C)C)=CC[C@@H]2C1=O
InChIInChI=1S/C21H33IO3Si/c1-12(2)26(13(3)4,14(5)6)25-16-9-10-17-19(23)15(7)18(22)20(24)21(17,8)11-16/h9,12-14,17H,10-11H2,1-8H3/t17-,21-/m1/s1
InChIKeyDRNKRHPJAAFHMC-DYESRHJHSA-N
MW488.48 g/mol
LogP6.34
Rot. Bonds5

About (4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 101247948) has the molecular formula C21H33IO3Si and a molecular weight of 488.48 g/mol. Its IUPAC name is (4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID101247948
Molecular FormulaC21H33IO3Si
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC Name(4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=C(I)C(=O)[C@]2(C)CC(O[Si](C(C)C)(C(C)C)C(C)C)=CC[C@@H]2C1=O
InChIInChI=1S/C21H33IO3Si/c1-12(2)26(13(3)4,14(5)6)25-16-9-10-17-19(23)15(7)18(22)20(24)21(17,8)11-16/h9,12-14,17H,10-11H2,1-8H3/t17-,21-/m1/s1
InChIKeyDRNKRHPJAAFHMC-DYESRHJHSA-N
XLogP6.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 101247948) is (4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione is CC1=C(I)C(=O)[C@]2(C)CC(O[Si](C(C)C)(C(C)C)C(C)C)=CC[C@@H]2C1=O.
What is the InChIKey of (4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is DRNKRHPJAAFHMC-DYESRHJHSA-N. The full InChI is InChI=1S/C21H33IO3Si/c1-12(2)26(13(3)4,14(5)6)25-16-9-10-17-19(23)15(7)18(22)20(24)21(17,8)11-16/h9,12-14,17H,10-11H2,1-8H3/t17-,21-/m1/s1.
What are the key properties of (4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 488.48 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-iodo-3,8a-dimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 101247948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).