(1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione

C20H23ClO5 — CID 102106052

IUPAC(1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione
SMILESC[C@]12[C@@H]3[C@@H](c4ccoc4)OC(=O)[C@@]31C(=O)C[C@]1(C)[C@@H]2CC[C@H](Cl)[C@@]1(C)O
InChIInChI=1S/C20H23ClO5/c1-17-8-13(22)20-15(14(26-16(20)23)10-6-7-25-9-10)18(20,2)11(17)4-5-12(21)19(17,3)24/h6-7,9,11-12,14-15,24H,4-5,8H2,1-3H3/t11-,12-,14+,15-,17+,18-,19+,20+/m0/s1
InChIKeyGKJCLJMYPDMELI-VKIBTOCMSA-N
MW378.85 g/mol
LogP3.25
Rot. Bonds1

About (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione

(1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione (PubChem CID 102106052) has the molecular formula C20H23ClO5 and a molecular weight of 378.85 g/mol. Its IUPAC name is (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione.

Molecular Properties

Compound Name(1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione
PubChem CID102106052
Molecular FormulaC20H23ClO5
Molecular Weight378.85 g/mol
Exact Mass378.12
IUPAC Name(1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione
SMILESC[C@]12[C@@H]3[C@@H](c4ccoc4)OC(=O)[C@@]31C(=O)C[C@]1(C)[C@@H]2CC[C@H](Cl)[C@@]1(C)O
InChIInChI=1S/C20H23ClO5/c1-17-8-13(22)20-15(14(26-16(20)23)10-6-7-25-9-10)18(20,2)11(17)4-5-12(21)19(17,3)24/h6-7,9,11-12,14-15,24H,4-5,8H2,1-3H3/t11-,12-,14+,15-,17+,18-,19+,20+/m0/s1
InChIKeyGKJCLJMYPDMELI-VKIBTOCMSA-N
XLogP3.25
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione with MolForge

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Related Compounds

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CID 10406089
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CID 163188236
(1R,2S,3S,5R,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione
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(3R,4R,4aS,5'R,7S,8R,8aR)-5'-(furan-3-yl)-3,4,7,8a-tetrahydroxy-4,4a,7-trimethylspiro[2,3,5,6-tetrahydro-1H-naphthalene-8,3'-oxolane]-2'-one
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CID 38351506

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione?
The IUPAC name of (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione (CID 102106052) is (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione.
What is the SMILES notation for (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione?
The canonical SMILES for (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione is C[C@]12[C@@H]3[C@@H](c4ccoc4)OC(=O)[C@@]31C(=O)C[C@]1(C)[C@@H]2CC[C@H](Cl)[C@@]1(C)O.
What is the InChIKey of (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione?
The InChIKey is GKJCLJMYPDMELI-VKIBTOCMSA-N. The full InChI is InChI=1S/C20H23ClO5/c1-17-8-13(22)20-15(14(26-16(20)23)10-6-7-25-9-10)18(20,2)11(17)4-5-12(21)19(17,3)24/h6-7,9,11-12,14-15,24H,4-5,8H2,1-3H3/t11-,12-,14+,15-,17+,18-,19+,20+/m0/s1.
What are the key properties of (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione?
(1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione has a molecular weight of 378.85 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione is sourced from PubChem (CID 102106052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).