[(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate

C34H45ClO5 — CID 20583567

IUPAC[(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2C[C@@H](c3ccc(OC4CCCCO4)cc3)[C@@H](c3ccc(OCCCCCCl)cc3)C[C@@]21C
InChIInChI=1S/C34H45ClO5/c1-24(36)39-32-18-13-27-22-30(25-11-16-29(17-12-25)40-33-8-4-7-21-38-33)31(23-34(27,32)2)26-9-14-28(15-10-26)37-20-6-3-5-19-35/h9-12,14-17,27,30-33H,3-8,13,18-23H2,1-2H3/t27-,30-,31+,32-,33?,34-/m0/s1
InChIKeyPHINKBJZHPTYJT-FGOQSYFMSA-N
MW569.18 g/mol
LogP8.39
Rot. Bonds11

About [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate

[(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate (PubChem CID 20583567) has the molecular formula C34H45ClO5 and a molecular weight of 569.18 g/mol. Its IUPAC name is [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
PubChem CID20583567
Molecular FormulaC34H45ClO5
Molecular Weight569.18 g/mol
Exact Mass568.30
IUPAC Name[(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2C[C@@H](c3ccc(OC4CCCCO4)cc3)[C@@H](c3ccc(OCCCCCCl)cc3)C[C@@]21C
InChIInChI=1S/C34H45ClO5/c1-24(36)39-32-18-13-27-22-30(25-11-16-29(17-12-25)40-33-8-4-7-21-38-33)31(23-34(27,32)2)26-9-14-28(15-10-26)37-20-6-3-5-19-35/h9-12,14-17,27,30-33H,3-8,13,18-23H2,1-2H3/t27-,30-,31+,32-,33?,34-/m0/s1
InChIKeyPHINKBJZHPTYJT-FGOQSYFMSA-N
XLogP8.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.18
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate with MolForge

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Related Compounds

6-[4-(oxan-2-yloxy)phenoxy]hexan-1-ol
CID 70836225
2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
CID 22595700
[(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate
CID 54097033
[(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11903250
4-(oxan-2-yloxy)benzoic acid
CID 11183645
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
[(1S,2R)-2-[3-(oxan-2-yloxy)phenyl]cyclohexyl] acetate
CID 56986167
methyl (3R,4R)-4-[4-(oxan-2-yloxy)phenyl]oxane-3-carboxylate
CID 68545486
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651
[4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate
CID 11306725
4-(oxan-2-yloxy)phenol
CID 11745519
5-chloro-N-[5-[4-(oxan-2-yloxy)phenyl]-1H-pyrazol-3-yl]pentanamide
CID 91068471

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
The IUPAC name of [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate (CID 20583567) is [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate.
What is the SMILES notation for [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
The canonical SMILES for [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate is CC(=O)O[C@H]1CC[C@H]2C[C@@H](c3ccc(OC4CCCCO4)cc3)[C@@H](c3ccc(OCCCCCCl)cc3)C[C@@]21C.
What is the InChIKey of [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
The InChIKey is PHINKBJZHPTYJT-FGOQSYFMSA-N. The full InChI is InChI=1S/C34H45ClO5/c1-24(36)39-32-18-13-27-22-30(25-11-16-29(17-12-25)40-33-8-4-7-21-38-33)31(23-34(27,32)2)26-9-14-28(15-10-26)37-20-6-3-5-19-35/h9-12,14-17,27,30-33H,3-8,13,18-23H2,1-2H3/t27-,30-,31+,32-,33?,34-/m0/s1.
What are the key properties of [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
[(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate has a molecular weight of 569.18 g/mol, XLogP of 8.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,5R,6S,7aS)-6-[4-(5-chloropentoxy)phenyl]-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate is sourced from PubChem (CID 20583567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).