(5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]

C27H43ClO2 — CID 46946758

About (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]

(5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] (PubChem CID 46946758) has the molecular formula C27H43ClO2 and a molecular weight of 435.09 g/mol. Its IUPAC name is (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane].

Molecular Properties

• Compound Name: (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
• PubChem CID: 46946758
• Molecular Formula: C27H43ClO2
• Molecular Weight: 435.09 g/mol
• Exact Mass: 434.30
• IUPAC Name: (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
• SMILES: CC1C2C(CC3C4CCC5C[C@@H](Cl)CC[C@]5(C)C4CC[C@@]32C)OC12CC[C@H](C)CO2
• InChI: InChI=1S/C27H43ClO2/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24H,5-15H2,1-4H3/t16-,17?,18?,19-,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1
• InChIKey: NSLNTAWGQBGUOQ-ZGUBEDHESA-N
• XLogP: 7.04
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.09
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?

The IUPAC name of (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] (CID 46946758) is (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane].

What is the SMILES notation for (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?

The canonical SMILES for (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] is CC1C2C(CC3C4CCC5C[C@@H](Cl)CC[C@]5(C)C4CC[C@@]32C)OC12CC[C@H](C)CO2.

What is the InChIKey of (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?

The InChIKey is NSLNTAWGQBGUOQ-ZGUBEDHESA-N. The full InChI is InChI=1S/C27H43ClO2/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24H,5-15H2,1-4H3/t16-,17?,18?,19-,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1.

What are the key properties of (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?

(5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] has a molecular weight of 435.09 g/mol, XLogP of 7.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] is sourced from PubChem (CID 46946758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).