(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one

C27H29NO4 — CID 102276908

IUPAC(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one
SMILESC=CCC1=C(c2ccccc2)[C@]2(OC1)C(=O)N(Cc1ccccc1)[C@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H29NO4/c1-4-11-21-17-31-27(23(21)20-14-9-6-10-15-20)24(22-18-30-26(2,3)32-22)28(25(27)29)16-19-12-7-5-8-13-19/h4-10,12-15,22,24H,1,11,16-18H2,2-3H3/t22-,24+,27-/m1/s1
InChIKeyTVNUCVDTBMRPFX-RWCIVJTCSA-N
MW431.53 g/mol
LogP4.35
Rot. Bonds6

About (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one

(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one (PubChem CID 102276908) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one.

Molecular Properties

Compound Name(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one
PubChem CID102276908
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one
SMILESC=CCC1=C(c2ccccc2)[C@]2(OC1)C(=O)N(Cc1ccccc1)[C@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H29NO4/c1-4-11-21-17-31-27(23(21)20-14-9-6-10-15-20)24(22-18-30-26(2,3)32-22)28(25(27)29)16-19-12-7-5-8-13-19/h4-10,12-15,22,24H,1,11,16-18H2,2-3H3/t22-,24+,27-/m1/s1
InChIKeyTVNUCVDTBMRPFX-RWCIVJTCSA-N
XLogP4.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one with MolForge

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Related Compounds

(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
(3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
CID 57408558
(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 66574015
2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
(2R)-1-benzyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-2,5-dihydropyrrole
CID 101016406
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
CID 135011069
(2R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydropyridin-4-one
CID 100967043
11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione
CID 100997384
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
CID 11175642
methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate
CID 10735265
2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde
CID 10733251
(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
CID 102040133

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one?
The IUPAC name of (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one (CID 102276908) is (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one.
What is the SMILES notation for (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one?
The canonical SMILES for (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one is C=CCC1=C(c2ccccc2)[C@]2(OC1)C(=O)N(Cc1ccccc1)[C@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one?
The InChIKey is TVNUCVDTBMRPFX-RWCIVJTCSA-N. The full InChI is InChI=1S/C27H29NO4/c1-4-11-21-17-31-27(23(21)20-14-9-6-10-15-20)24(22-18-30-26(2,3)32-22)28(25(27)29)16-19-12-7-5-8-13-19/h4-10,12-15,22,24H,1,11,16-18H2,2-3H3/t22-,24+,27-/m1/s1.
What are the key properties of (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one?
(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one has a molecular weight of 431.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one is sourced from PubChem (CID 102276908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).