(1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene

C18H23ClO4 — CID 15118802

IUPAC(1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
SMILESCC1(C)O[C@@H]2[C@@H]3C=C[C@H]([C@@H]2O1)[C@@H]1[C@H]3C=C(Cl)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H23ClO4/c1-17(2)20-13-8-5-6-9(14(13)21-17)12-10(8)7-11(19)15-16(12)23-18(3,4)22-15/h5-10,12-16H,1-4H3/t8-,9+,10+,12-,13-,14+,15-,16+/m1/s1
InChIKeyHAPJTGIDNDBLGP-CIGAOCKZSA-N
MW338.83 g/mol
LogP3.21
Rot. Bonds

About (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene

(1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene (PubChem CID 15118802) has the molecular formula C18H23ClO4 and a molecular weight of 338.83 g/mol. Its IUPAC name is (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene.

Molecular Properties

Compound Name(1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
PubChem CID15118802
Molecular FormulaC18H23ClO4
Molecular Weight338.83 g/mol
Exact Mass338.13
IUPAC Name(1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
SMILESCC1(C)O[C@@H]2[C@@H]3C=C[C@H]([C@@H]2O1)[C@@H]1[C@H]3C=C(Cl)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H23ClO4/c1-17(2)20-13-8-5-6-9(14(13)21-17)12-10(8)7-11(19)15-16(12)23-18(3,4)22-15/h5-10,12-16H,1-4H3/t8-,9+,10+,12-,13-,14+,15-,16+/m1/s1
InChIKeyHAPJTGIDNDBLGP-CIGAOCKZSA-N
XLogP3.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
The IUPAC name of (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene (CID 15118802) is (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene.
What is the SMILES notation for (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
The canonical SMILES for (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene is CC1(C)O[C@@H]2[C@@H]3C=C[C@H]([C@@H]2O1)[C@@H]1[C@H]3C=C(Cl)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
The InChIKey is HAPJTGIDNDBLGP-CIGAOCKZSA-N. The full InChI is InChI=1S/C18H23ClO4/c1-17(2)20-13-8-5-6-9(14(13)21-17)12-10(8)7-11(19)15-16(12)23-18(3,4)22-15/h5-10,12-16H,1-4H3/t8-,9+,10+,12-,13-,14+,15-,16+/m1/s1.
What are the key properties of (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
(1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene has a molecular weight of 338.83 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene is sourced from PubChem (CID 15118802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).