[(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate

C22H35ClO4 — CID 71508784

IUPAC[(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
SMILESC=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(Cl)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1O
InChIInChI=1S/C22H35ClO4/c1-15(2)19-10-8-16(3)7-6-12-22(5,23)21(26)11-9-18(13-20(19)25)14-27-17(4)24/h7,13,19-21,25-26H,1,6,8-12,14H2,2-5H3/b16-7+,18-13+/t19-,20+,21-,22-/m1/s1
InChIKeyCTXOXYCAHHELNX-GCUFCZPASA-N
MW398.97 g/mol
LogP4.69
Rot. Bonds3

About [(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate

[(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate (PubChem CID 71508784) has the molecular formula C22H35ClO4 and a molecular weight of 398.97 g/mol. Its IUPAC name is [(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
PubChem CID71508784
Molecular FormulaC22H35ClO4
Molecular Weight398.97 g/mol
Exact Mass398.22
IUPAC Name[(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
SMILESC=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(Cl)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1O
InChIInChI=1S/C22H35ClO4/c1-15(2)19-10-8-16(3)7-6-12-22(5,23)21(26)11-9-18(13-20(19)25)14-27-17(4)24/h7,13,19-21,25-26H,1,6,8-12,14H2,2-5H3/b16-7+,18-13+/t19-,20+,21-,22-/m1/s1
InChIKeyCTXOXYCAHHELNX-GCUFCZPASA-N
XLogP4.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.97
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
The IUPAC name of [(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate (CID 71508784) is [(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate.
What is the SMILES notation for [(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
The canonical SMILES for [(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate is C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(Cl)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1O.
What is the InChIKey of [(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
The InChIKey is CTXOXYCAHHELNX-GCUFCZPASA-N. The full InChI is InChI=1S/C22H35ClO4/c1-15(2)19-10-8-16(3)7-6-12-22(5,23)21(26)11-9-18(13-20(19)25)14-27-17(4)24/h7,13,19-21,25-26H,1,6,8-12,14H2,2-5H3/b16-7+,18-13+/t19-,20+,21-,22-/m1/s1.
What are the key properties of [(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
[(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate has a molecular weight of 398.97 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,4R,7E,11R,12R)-11-chloro-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate is sourced from PubChem (CID 71508784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).