[(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate

About [(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate

[(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate (PubChem CID 51055589) has the molecular formula C29H41Cl3O5 and a molecular weight of 576.00 g/mol. Its IUPAC name is [(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name	[(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate
PubChem CID	51055589
Molecular Formula	C29H41Cl3O5
Molecular Weight	576.00 g/mol
Exact Mass	574.20
IUPAC Name	[(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate
SMILES	CC1CC[C@@]2(OC1)OC1CC3C4CCC5C[C@@H](OC(=O)C(Cl)(Cl)Cl)CC[C@]5(C)C4C(=O)C[C@]3(C)C1C2C
InChI	InChI=1S/C29H41Cl3O5/c1-15-7-10-28(35-14-15)16(2)23-22(37-28)12-20-19-6-5-17-11-18(36-25(34)29(30,31)32)8-9-26(17,3)24(19)21(33)13-27(20,23)4/h15-20,22-24H,5-14H2,1-4H3/t15?,16?,17?,18-,19?,20?,22?,23?,24?,26-,27-,28+/m0/s1
InChIKey	XOKWUSZZZYIAAC-MSSXZHPLSA-N
XLogP	6.89
TPSA	61.83 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	1
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.00
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate?

The IUPAC name of [(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate (CID 51055589) is [(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate.

What is the SMILES notation for [(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate?

The canonical SMILES for [(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate is CC1CC[C@@]2(OC1)OC1CC3C4CCC5C[C@@H](OC(=O)C(Cl)(Cl)Cl)CC[C@]5(C)C4C(=O)C[C@]3(C)C1C2C.

What is the InChIKey of [(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate?

The InChIKey is XOKWUSZZZYIAAC-MSSXZHPLSA-N. The full InChI is InChI=1S/C29H41Cl3O5/c1-15-7-10-28(35-14-15)16(2)23-22(37-28)12-20-19-6-5-17-11-18(36-25(34)29(30,31)32)8-9-26(17,3)24(19)21(33)13-27(20,23)4/h15-20,22-24H,5-14H2,1-4H3/t15?,16?,17?,18-,19?,20?,22?,23?,24?,26-,27-,28+/m0/s1.

What are the key properties of [(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate?

[(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate has a molecular weight of 576.00 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 51055589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).