(2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

C27H38NO5P — CID 145482363

IUPAC(2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCCCC[C@@H]1OCC2([C@@H](OP)[C@@H]3C=CCCC3)N1C(=O)C1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C27H38NO5P/c1-3-4-15-22-28-25(29)21-16-23(30-17-19-11-7-5-8-12-19)32-26(21,2)27(28,18-31-22)24(33-34)20-13-9-6-10-14-20/h5,7-9,11-13,20-24H,3-4,6,10,14-18,34H2,1-2H3/t20-,21?,22+,23?,24+,26+,27?/m1/s1
InChIKeySLLCKKBUNPVECF-KDBXGLKLSA-N
MW487.58 g/mol
LogP4.98
Rot. Bonds9

About (2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

(2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 145482363) has the molecular formula C27H38NO5P and a molecular weight of 487.58 g/mol. Its IUPAC name is (2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name(2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID145482363
Molecular FormulaC27H38NO5P
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name(2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCCCC[C@@H]1OCC2([C@@H](OP)[C@@H]3C=CCCC3)N1C(=O)C1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C27H38NO5P/c1-3-4-15-22-28-25(29)21-16-23(30-17-19-11-7-5-8-12-19)32-26(21,2)27(28,18-31-22)24(33-34)20-13-9-6-10-14-20/h5,7-9,11-13,20-24H,3-4,6,10,14-18,34H2,1-2H3/t20-,21?,22+,23?,24+,26+,27?/m1/s1
InChIKeySLLCKKBUNPVECF-KDBXGLKLSA-N
XLogP4.98
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S,6R,9S)-9-tert-butyl-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671341
(1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane
CID 158897156
(3S,6R,7S,7aR)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70658476
(1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671324
tert-butyl (2R,3aS,6R,6aS)-6-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 58773484
(1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide
CID 58249752
(3aR,6R,6aS)-2-butoxy-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
CID 70311244
(3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
CID 91547963
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857
3-phenylmethoxycycloheptene
CID 12512694
(4R,5R)-5-methyl-4-phenylmethoxy-5-propan-2-yloxolan-2-one
CID 101357836
5-methyl-2-(2-methylpropyl)-5-phenylmethoxy-1,3-dioxane
CID 21397275

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of (2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (CID 145482363) is (2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for (2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for (2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is CCCC[C@@H]1OCC2([C@@H](OP)[C@@H]3C=CCCC3)N1C(=O)C1CC(OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is SLLCKKBUNPVECF-KDBXGLKLSA-N. The full InChI is InChI=1S/C27H38NO5P/c1-3-4-15-22-28-25(29)21-16-23(30-17-19-11-7-5-8-12-19)32-26(21,2)27(28,18-31-22)24(33-34)20-13-9-6-10-14-20/h5,7-9,11-13,20-24H,3-4,6,10,14-18,34H2,1-2H3/t20-,21?,22+,23?,24+,26+,27?/m1/s1.
What are the key properties of (2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
(2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 487.58 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 145482363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).