[(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol

C25H48O2Sn — CID 177385736

IUPAC[(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol
SMILESCCCC[Sn](/C=C1\CO[C@@H]2CCC(C)(C)[C@@H](CO)[C@]12C)(CCCC)CCCC
InChIInChI=1S/C13H21O2.3C4H9.Sn/c1-9-8-15-11-5-6-12(2,3)10(7-14)13(9,11)4;3*1-3-4-2;/h1,10-11,14H,5-8H2,2-4H3;3*1,3-4H2,2H3;/t10-,11-,13+;;;;/m1..../s1
InChIKeyMYHIGCFYGQHGKF-JCIKITPPSA-N
MW499.37 g/mol
LogP7.13
Rot. Bonds11

About [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol

[(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol (PubChem CID 177385736) has the molecular formula C25H48O2Sn and a molecular weight of 499.37 g/mol. Its IUPAC name is [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol
PubChem CID177385736
Molecular FormulaC25H48O2Sn
Molecular Weight499.37 g/mol
Exact Mass500.27
IUPAC Name[(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol
SMILESCCCC[Sn](/C=C1\CO[C@@H]2CCC(C)(C)[C@@H](CO)[C@]12C)(CCCC)CCCC
InChIInChI=1S/C13H21O2.3C4H9.Sn/c1-9-8-15-11-5-6-12(2,3)10(7-14)13(9,11)4;3*1-3-4-2;/h1,10-11,14H,5-8H2,2-4H3;3*1,3-4H2,2H3;/t10-,11-,13+;;;;/m1..../s1
InChIKeyMYHIGCFYGQHGKF-JCIKITPPSA-N
XLogP7.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol with MolForge

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Related Compounds

3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol
CID 71336990
(5S)-5-methyl-5-[(E)-2-tributylstannylethenyl]oxolan-2-ol
CID 23729859
(3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde
CID 11031054
tributyl-[4-(1,3-dioxolan-2-yl)buta-1,3-dienyl]stannane
CID 71358263
tributyl-[(Z)-2-tributylstannylethenyl]stannane
CID 12858946
(4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one
CID 11155948
[(1S)-2,2-dimethylcyclobutyl]methanol
CID 129404662
(2Z,4E)-5-tributylstannylpenta-2,4-dien-1-ol
CID 172715105
4-ethyl-6,6-dimethyl-3-oxido-2-oxa-3-azoniabicyclo[3.3.1]non-3-en-1-ol
CID 13166100
(7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol
CID 11092631
[(3E,3aS,6aR)-3-ethylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl]oxy-triethylsilane
CID 46901142
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one
CID 10928786

Frequently Asked Questions

What is the IUPAC name of [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol?
The IUPAC name of [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol (CID 177385736) is [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol.
What is the SMILES notation for [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol?
The canonical SMILES for [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol is CCCC[Sn](/C=C1\CO[C@@H]2CCC(C)(C)[C@@H](CO)[C@]12C)(CCCC)CCCC.
What is the InChIKey of [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol?
The InChIKey is MYHIGCFYGQHGKF-JCIKITPPSA-N. The full InChI is InChI=1S/C13H21O2.3C4H9.Sn/c1-9-8-15-11-5-6-12(2,3)10(7-14)13(9,11)4;3*1-3-4-2;/h1,10-11,14H,5-8H2,2-4H3;3*1,3-4H2,2H3;/t10-,11-,13+;;;;/m1..../s1.
What are the key properties of [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol?
[(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol has a molecular weight of 499.37 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol is sourced from PubChem (CID 177385736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).