(2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran

C18H25IO2 — CID 101063737

IUPAC(2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran
SMILESCC1(C)[C@H]2CC=C([C@@H]3C/C(=C\I)[C@H]4CCCO[C@H]4O3)[C@H]1C2
InChIInChI=1S/C18H25IO2/c1-18(2)12-5-6-14(15(18)9-12)16-8-11(10-19)13-4-3-7-20-17(13)21-16/h6,10,12-13,15-17H,3-5,7-9H2,1-2H3/b11-10+/t12-,13+,15+,16-,17-/m0/s1
InChIKeyYSXUVARXIULQNQ-WXKLRLRQSA-N
MW400.30 g/mol
LogP4.84
Rot. Bonds1

About (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran

(2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran (PubChem CID 101063737) has the molecular formula C18H25IO2 and a molecular weight of 400.30 g/mol. Its IUPAC name is (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran.

Molecular Properties

Compound Name(2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran
PubChem CID101063737
Molecular FormulaC18H25IO2
Molecular Weight400.30 g/mol
Exact Mass400.09
IUPAC Name(2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran
SMILESCC1(C)[C@H]2CC=C([C@@H]3C/C(=C\I)[C@H]4CCCO[C@H]4O3)[C@H]1C2
InChIInChI=1S/C18H25IO2/c1-18(2)12-5-6-14(15(18)9-12)16-8-11(10-19)13-4-3-7-20-17(13)21-16/h6,10,12-13,15-17H,3-5,7-9H2,1-2H3/b11-10+/t12-,13+,15+,16-,17-/m0/s1
InChIKeyYSXUVARXIULQNQ-WXKLRLRQSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran with MolForge

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Related Compounds

(2S,4E,4aR,8aS)-4-(iodomethylidene)-2-(2,6,6-trimethylcyclohexen-1-yl)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran
CID 101063744
(2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane
CID 101063745
(2R,4Z,4aR,8aS)-4-(iodomethylidene)-2-(2,6,6-trimethylcyclohexen-1-yl)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran
CID 177567955

Frequently Asked Questions

What is the IUPAC name of (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran?
The IUPAC name of (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran (CID 101063737) is (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran.
What is the SMILES notation for (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran?
The canonical SMILES for (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran is CC1(C)[C@H]2CC=C([C@@H]3C/C(=C\I)[C@H]4CCCO[C@H]4O3)[C@H]1C2.
What is the InChIKey of (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran?
The InChIKey is YSXUVARXIULQNQ-WXKLRLRQSA-N. The full InChI is InChI=1S/C18H25IO2/c1-18(2)12-5-6-14(15(18)9-12)16-8-11(10-19)13-4-3-7-20-17(13)21-16/h6,10,12-13,15-17H,3-5,7-9H2,1-2H3/b11-10+/t12-,13+,15+,16-,17-/m0/s1.
What are the key properties of (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran?
(2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran has a molecular weight of 400.30 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran is sourced from PubChem (CID 101063737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).