(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol

C18H27IO2 — CID 10341031

IUPAC(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol
SMILESC/C(I)=C/C[C@H](CO)[C@H]1CCC2=CCC[C@]3(C)[C@H]([C@@H]1O)[C@H]23
InChIInChI=1S/C18H27IO2/c1-11(19)5-6-13(10-20)14-8-7-12-4-3-9-18(2)15(12)16(18)17(14)21/h4-5,13-17,20-21H,3,6-10H2,1-2H3/b11-5-/t13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyOOWHEZHBUIUECZ-GKPNUFHPSA-N
MW402.32 g/mol
LogP4.07
Rot. Bonds4

About (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol

(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol (PubChem CID 10341031) has the molecular formula C18H27IO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol
PubChem CID10341031
Molecular FormulaC18H27IO2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC Name(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol
SMILESC/C(I)=C/C[C@H](CO)[C@H]1CCC2=CCC[C@]3(C)[C@H]([C@@H]1O)[C@H]23
InChIInChI=1S/C18H27IO2/c1-11(19)5-6-13(10-20)14-8-7-12-4-3-9-18(2)15(12)16(18)17(14)21/h4-5,13-17,20-21H,3,6-10H2,1-2H3/b11-5-/t13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyOOWHEZHBUIUECZ-GKPNUFHPSA-N
XLogP4.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
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,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol?
The IUPAC name of (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol (CID 10341031) is (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol.
What is the SMILES notation for (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol?
The canonical SMILES for (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol is C/C(I)=C/C[C@H](CO)[C@H]1CCC2=CCC[C@]3(C)[C@H]([C@@H]1O)[C@H]23.
What is the InChIKey of (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol?
The InChIKey is OOWHEZHBUIUECZ-GKPNUFHPSA-N. The full InChI is InChI=1S/C18H27IO2/c1-11(19)5-6-13(10-20)14-8-7-12-4-3-9-18(2)15(12)16(18)17(14)21/h4-5,13-17,20-21H,3,6-10H2,1-2H3/b11-5-/t13-,14-,15+,16+,17-,18+/m1/s1.
What are the key properties of (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol?
(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol has a molecular weight of 402.32 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol is sourced from PubChem (CID 10341031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).