(1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one

C20H29ClO3 — CID 139403535

IUPAC(1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one
SMILESC[C@]12CCC3CC4O[C@H](C[C@H]3[C@@H]1CCC2=O)[C@@]1(Cl)CC(O)CC[C@@H]41
InChIInChI=1S/C20H29ClO3/c1-19-7-6-11-8-16-15-3-2-12(22)10-20(15,21)18(24-16)9-13(11)14(19)4-5-17(19)23/h11-16,18,22H,2-10H2,1H3/t11?,12?,13-,14+,15+,16?,18-,19+,20-/m1/s1
InChIKeyBQAHSPZDJMWQCV-SEWQFFFGSA-N
MW352.90 g/mol
LogP3.70
Rot. Bonds

About (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one

(1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one (PubChem CID 139403535) has the molecular formula C20H29ClO3 and a molecular weight of 352.90 g/mol. Its IUPAC name is (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one.

Molecular Properties

Compound Name(1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one
PubChem CID139403535
Molecular FormulaC20H29ClO3
Molecular Weight352.90 g/mol
Exact Mass352.18
IUPAC Name(1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one
SMILESC[C@]12CCC3CC4O[C@H](C[C@H]3[C@@H]1CCC2=O)[C@@]1(Cl)CC(O)CC[C@@H]41
InChIInChI=1S/C20H29ClO3/c1-19-7-6-11-8-16-15-3-2-12(22)10-20(15,21)18(24-16)9-13(11)14(19)4-5-17(19)23/h11-16,18,22H,2-10H2,1H3/t11?,12?,13-,14+,15+,16?,18-,19+,20-/m1/s1
InChIKeyBQAHSPZDJMWQCV-SEWQFFFGSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.90
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one?
The IUPAC name of (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one (CID 139403535) is (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one.
What is the SMILES notation for (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one?
The canonical SMILES for (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one is C[C@]12CCC3CC4O[C@H](C[C@H]3[C@@H]1CCC2=O)[C@@]1(Cl)CC(O)CC[C@@H]41.
What is the InChIKey of (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one?
The InChIKey is BQAHSPZDJMWQCV-SEWQFFFGSA-N. The full InChI is InChI=1S/C20H29ClO3/c1-19-7-6-11-8-16-15-3-2-12(22)10-20(15,21)18(24-16)9-13(11)14(19)4-5-17(19)23/h11-16,18,22H,2-10H2,1H3/t11?,12?,13-,14+,15+,16?,18-,19+,20-/m1/s1.
What are the key properties of (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one?
(1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one has a molecular weight of 352.90 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,8S,14S,19R)-19-chloro-17-hydroxy-8-methyl-20-oxapentacyclo[11.6.1.03,11.04,8.014,19]icosan-7-one is sourced from PubChem (CID 139403535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).