(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium

C12H18I2O2SV — CID 165111408

IUPAC(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium
SMILESC[C@H]1C(=O)CC[C@@]2(C)CCC=C[C@@]12O.[V]=S(I)I
InChIInChI=1S/C12H18O2.I2S.V/c1-9-10(13)5-8-11(2)6-3-4-7-12(9,11)14;1-3-2;/h4,7,9,14H,3,5-6,8H2,1-2H3;;/t9-,11+,12+;;/m0../s1
InChIKeyZZZNHRFCRCWNHD-TYNZAHGASA-N
MW531.09 g/mol
LogP4.49
Rot. Bonds

About (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium

(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium (PubChem CID 165111408) has the molecular formula C12H18I2O2SV and a molecular weight of 531.09 g/mol. Its IUPAC name is (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium.

Molecular Properties

Compound Name(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium
PubChem CID165111408
Molecular FormulaC12H18I2O2SV
Molecular Weight531.09 g/mol
Exact Mass530.86
IUPAC Name(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium
SMILESC[C@H]1C(=O)CC[C@@]2(C)CCC=C[C@@]12O.[V]=S(I)I
InChIInChI=1S/C12H18O2.I2S.V/c1-9-10(13)5-8-11(2)6-3-4-7-12(9,11)14;1-3-2;/h4,7,9,14H,3,5-6,8H2,1-2H3;;/t9-,11+,12+;;/m0../s1
InChIKeyZZZNHRFCRCWNHD-TYNZAHGASA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.09
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium?
The IUPAC name of (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium (CID 165111408) is (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium.
What is the SMILES notation for (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium?
The canonical SMILES for (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium is C[C@H]1C(=O)CC[C@@]2(C)CCC=C[C@@]12O.[V]=S(I)I.
What is the InChIKey of (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium?
The InChIKey is ZZZNHRFCRCWNHD-TYNZAHGASA-N. The full InChI is InChI=1S/C12H18O2.I2S.V/c1-9-10(13)5-8-11(2)6-3-4-7-12(9,11)14;1-3-2;/h4,7,9,14H,3,5-6,8H2,1-2H3;;/t9-,11+,12+;;/m0../s1.
What are the key properties of (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium?
(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium has a molecular weight of 531.09 g/mol, XLogP of 4.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one;(diiodo-λ4-sulfanylidene)vanadium is sourced from PubChem (CID 165111408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).