(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

C18H27IO2 — CID 101063744

IUPAC(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
SMILESCC1=C([C@@H]2C/C(=C\I)[C@H]3CCCO[C@H]3O2)C(C)(C)CCC1
InChIInChI=1S/C18H27IO2/c1-12-6-4-8-18(2,3)16(12)15-10-13(11-19)14-7-5-9-20-17(14)21-15/h11,14-15,17H,4-10H2,1-3H3/b13-11+/t14-,15+,17+/m1/s1
InChIKeyFMSUBCRNOVXCKP-JVQNCRLTSA-N
MW402.32 g/mol
LogP5.37
Rot. Bonds1

About (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

(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 (PubChem CID 101063744) has the molecular formula C18H27IO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101063744
Molecular FormulaC18H27IO2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC Name(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
SMILESCC1=C([C@@H]2C/C(=C\I)[C@H]3CCCO[C@H]3O2)C(C)(C)CCC1
InChIInChI=1S/C18H27IO2/c1-12-6-4-8-18(2,3)16(12)15-10-13(11-19)14-7-5-9-20-17(14)21-15/h11,14-15,17H,4-10H2,1-3H3/b13-11+/t14-,15+,17+/m1/s1
InChIKeyFMSUBCRNOVXCKP-JVQNCRLTSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 55.37
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C([C@@H]2C/C(=C\I)[C@H]3CCCO[C@H]3O2)C(C)(C)CCC1.
What is the InChIKey of (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?
The InChIKey is FMSUBCRNOVXCKP-JVQNCRLTSA-N. The full InChI is InChI=1S/C18H27IO2/c1-12-6-4-8-18(2,3)16(12)15-10-13(11-19)14-7-5-9-20-17(14)21-15/h11,14-15,17H,4-10H2,1-3H3/b13-11+/t14-,15+,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.32 g/mol, XLogP of 5.37, 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)-4-(iodomethylidene)-2-(2,6,6-trimethylcyclohexen-1-yl)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran is sourced from PubChem (CID 101063744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).